From e65cac49fc7511450e7910cf1461a4d8df4b9e03 Mon Sep 17 00:00:00 2001 From: pablo-de-andres Date: Mon, 29 Mar 2021 11:53:58 +0000 Subject: [PATCH 01/53] Create draft PR for #84 From 82faf72569bfad612363f1b3dc9f47556fb213ee Mon Sep 17 00:00:00 2001 From: dea Date: Sat, 27 Mar 2021 02:33:04 +0100 Subject: [PATCH 02/53] Add codeowners file --- .github/workflows/CODEOWNERS | 4 ++++ 1 file changed, 4 insertions(+) create mode 100644 .github/workflows/CODEOWNERS diff --git a/.github/workflows/CODEOWNERS b/.github/workflows/CODEOWNERS new file mode 100644 index 0000000..3851dec --- /dev/null +++ b/.github/workflows/CODEOWNERS @@ -0,0 +1,4 @@ +# follows the same pattern as .gitignore files +# file/mask username1/email1 ... usernameN/emailN + +* @yoavnash @pablo-de-andres @kysrpex From 6cadef68cec792570744ac4ed9f6dae739a43705 Mon Sep 17 00:00:00 2001 From: pablo-de-andres Date: Mon, 29 Mar 2021 14:36:26 +0000 Subject: [PATCH 03/53] Create draft PR for #70 From 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for a release have been reached, `dev` will be merged to `master/main`, every commit in the `master/main` branch theoretically being a new release. +In the next image it can be seen how the branches usually look during this workflow, and the different commits used to synchronise them: +![Branches and commits](./_static/img/branch_workflow.png) + ## Coding ### Documenting - All code must be properly documented with meaningful comments. From bf883d84ab3b7102f0c36d9f63f811e40b2d4842 Mon Sep 17 00:00:00 2001 From: Pablo de Andres <9430234+pablo-de-andres@users.noreply.github.com> Date: Mon, 29 Mar 2021 13:47:08 +0200 Subject: [PATCH 05/53] Add GitHub App config (#93) --- .github/issue-branch.yml | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/.github/issue-branch.yml b/.github/issue-branch.yml index 91a382d..12915a8 100644 --- a/.github/issue-branch.yml +++ b/.github/issue-branch.yml @@ -1 +1,11 @@ -mode: chatops \ No newline at end of file +mode: chatops + +branchName: '${issue.number}-${issue.title}' + +autoCloseIssue: true + +branches: + - label: '*' + name: dev + +openDraftPR: true \ No newline at end of file From 392ec32c8829f704af4d497f83dd94fd01224b35 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Tue, 30 Mar 2021 12:12:36 +0200 Subject: [PATCH 06/53] Add Dockerfile --- .dockerignore | 8 ++++++++ .gitignore | 1 + Dockerfile | 24 ++++++++++++++++++++++++ requirements.txt | 2 +- 4 files changed, 34 insertions(+), 1 deletion(-) create mode 100644 .dockerignore create mode 100644 Dockerfile diff --git a/.dockerignore b/.dockerignore new file mode 100644 index 0000000..9e143ab --- /dev/null +++ b/.dockerignore @@ -0,0 +1,8 @@ +.vscode/ +docs/build +docs/_build +*.pyc +build/ +dist/ +*.egg-info/ +.eggs/ \ No newline at end of file diff --git a/.gitignore b/.gitignore index b8167a8..9e143ab 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,6 @@ .vscode/ docs/build +docs/_build *.pyc build/ dist/ diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 0000000..3f90128 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,24 @@ +FROM python:3.8-buster + +RUN apt-get update +RUN apt-get install -y default-jre +RUN apt-get install -y pandoc +RUN apt-get install -y texlive-latex-recommended \ + texlive-latex-extra \ + texlive-fonts-recommended \ + latexmk + +WORKDIR /app +ADD . . + +RUN pip install -r requirements.txt + +EXPOSE 5500 + +CMD python setup.py install && sphinx-reload --host 0.0.0.0 docs/ + +# Build: +# $ docker build -t simphony-docs . + +# Run: +# $ docker run -v $PWD:/app -p 5500:5500 simphony-docs diff --git a/requirements.txt b/requirements.txt index 30c4683..8852f19 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,4 +8,4 @@ sphinx-copybutton ipython jupyter sphinx-jsonschema - +sphinx-reload From b6d876742091e850186f6df2e5a5cda09e9f60ed Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Tue, 30 Mar 2021 15:51:36 +0200 Subject: [PATCH 07/53] The tutorial of the CUDS API needs improvement. (#102) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Changed CUDS API tutorial. The background section and the tutorial itself now make more explicit what CUDS objects are for and what methods and properties does the CUDS API expose. * Added a figure explaining how the CUDS containment works and further clarified some ideas. * Fixed typo. * Simplified comment referring to the pretty_print utility. * Modified link to ontology installation documentation. Co-authored-by: kysrpex Co-authored-by: José Manuel Domínguez --- docs/source/jupyter/cuds-api.ipynb | 422 +++++++++++++++++++++++++---- 1 file changed, 367 insertions(+), 55 deletions(-) diff --git a/docs/source/jupyter/cuds-api.ipynb b/docs/source/jupyter/cuds-api.ipynb index 7eb35a9..d25664c 100644 --- a/docs/source/jupyter/cuds-api.ipynb +++ b/docs/source/jupyter/cuds-api.ipynb @@ -6,27 +6,49 @@ "source": [ "# Tutorial: CUDS API\n", "\n", - "This tutorial introduces the CUDS API.\n", - "The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example." + "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example." ] }, { + "attachments": { + "1de166aa-9888-4fe1-9794-406012a2ebe4.png": { + "image/png": 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" + } + }, "cell_type": "markdown", "metadata": {}, "source": [ "## Background\n", "\n", - "CUDS stands for Common Universal Data Structure, and it is used to uniformly represent an ontological individual. In the python implementation of OSP-core, it means that every ontological individual is an instance of the `Cuds` class.\n", + "CUDS stands for Common Universal Data Structure, and it is used to uniformly represent ontology individuals. In the python implementation of OSP-core, it means that every ontology individual is an instance of the `Cuds` class.\n", + "\n", + "As every CUDS object is an ontology individual, each CUDS is related to an ontology class via the ontological `is a` relation, and can be connected to other CUDS objects through ontology relationships. In the python implementation of OSP-core, all such ontological classes are instances of the `OntologyClass` class, which is itself a subclass of `OntologyEntity`. The ontology entitites are organized in namespaces.\n", + "\n", + "In OSP-core, the ontology relationships can be tagged as active or passive relationships. This is done in the ontology installation file. Such feature lets CUDS objects act as containers, so that content of a CUDS object consists of other CUDS objects. This means that a CUDS is a [recursive data structure](https://en.wikipedia.org/wiki/Recursive_data_type). Such active and passive relationships are directed, meaning that they have a source and a target. If a CUDS is the source of a connection via an active relationship to another CUDS, then the former contains the latter. Conversely, if a passive relationship is used, then the latter is contained in the former. Untagged ontology relationships do not define any containment.\n", + "\n", + "**Note:** currently, each time a source CUDS object is connected to another target CUDS object through an active relationship, an inverse passive relationship is also created, connecting the target CUDS (acting as source) and the source CUDS (acting as target).\n", "\n", - "Conceptually, we consider CUDS objects as containers. The content of a CUDS object consists of other CUDS objects. This means that a CUDS is a [recursive data structure](https://en.wikipedia.org/wiki/Recursive_data_type). There are various types of relationships between a container and its contained objects. We will see this later on.\n", + "
\n", + " \n", + "
Containment in CUDS objects. On the graph view of the left hand side, the arrows depict active relationships, while the segment depicts any other untagged ontology relationship. On the right hand side, a containment view is provided.
\n", + "
\n", "\n", - "As a data structure, CUDS exposes an API that provides the functionalities *Create*, *Read*, *Update* and *Delete* (or simply [CRUD](https://en.wikipedia.org/wiki/Create,_read,_update_and_delete)).\n", - "Except *Create*, all the other functionalities are supported by the methods `add`, `get`, `remove`, `update` and `iter`, that are defined in the class `Cuds`. Here, we cover all of the methods except `update` since it is used to synchronize between two or more data sources, and in this tutorial we will only use one, that is the data we will create through our python code on the fly. Check out the [wrapper tutorial](multiple-wrappers.ipynb) to see the `update` method in action.\n", + "The most important functionalities that the CUDS data structure exposes as python methods are the following:\n", + "- **`add`**: Connects the current CUDS object to one or more CUDS objects through a specific ontology relationship. If the chosen relationship is not an active relationship, one CUDS will not contain the other nor viceversa.\n", + "- **`remove`**: Despite its name, it does NOT delete the CUDS object itself. Instead, it just disconnects the current CUDS object from one or more CUDS objects.\n", + "- **`get`**: Returns the CUDS objects connected to the current CUDS object through a specific ontology relationship. \n", + "- **`iter`**: Similar to the `get` method, it just returns one CUDS objects at a time instead of all at once (python [iterator](https://python.land/deep-dives/python-iterator)), so that memory can be saved.\n", + "- **`is_a`**: Checks if the CUDS object is an instance of the given ontology class.\n", "\n", - "Every CUDS object is related to an ontological concept via the ontological `is a` relation.\n", - "In the python implementation of OSP-core, all ontological concepts are instances of the `OntologyEntity` class.\n", - "The ontological concept that can be used to *Create* CUDS objects are instances of `OntologyClass`, a subclass of `OntologyEntity`.\n", - "The ontological concepts are organized in namespaces." + "In addition, other important functionalities are exposed as python properties:\n", + "- **`oclass`**: The ontology class of the ontology individual represented by the CUDS object. If the individual belongs to multiple classes, only one of them is referenced by the property.\n", + "- **`uid`**: A unique ID identifying an ontology individual.\n", + "- **`iri`**: The [Internationalized Resource Identifier](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of the CUDS object. It consists of a CUDS namespace prefix and the unique ID of the CUDS object. This will be further clarified in the tutorial.\n", + "- **attributes**: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed as python properties of the CUDS objects. For example: `cuds_object.name`.\n", + "\n", + "There are some advanced functionalities NOT covered in this tutorial. Among them, we highlight the `update` method, which is covered in the [wrapper tutorial](multiple-wrappers.ipynb), where it can be seen in action. For a complete list of available methods and properties, check the API reference. That whole set of methods and attributes constitutes the CUDS [API](https://en.wikipedia.org/wiki/API).\n", + "\n", + "[//]: # (TODO: Link to API reference.)" ] }, { @@ -34,9 +56,22 @@ "metadata": {}, "source": [ "## Let's get hands on\n", - "We start by importing the example namespace from OSP-core. It consists of concepts that were automatically generated from the [dummy city ontology](https://github.com/simphony/osp-core/blob/master/osp/core/ontology/docs/city.ontology.yml). There is [another tutorial](#) on the ontology YAML file. However, it is not important for the purposes of this tutorial.\n", + "In this tutorial, we will work with the `city` namespace, the example namespace from OSP-core. It consists of concepts from the example [city ontology](https://github.com/simphony/osp-core/blob/master/osp/core/ontology/docs/city.ontology.yml).\n", "\n", - "Before we can start, you have to install the city ontology. Use out tool pico for this:" + "[//]: # (TODO: simple graphical representation of the city ontology.)" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "The first step is to install the city ontology. Use the tool pico for this. If you want to know more about ontology installation, check the documentation on the [pico ontology installation tool](https://simphony.readthedocs.io/en/latest/utils.html#pico-installs-cuds-ontologies), [YAML ontology installation files](https://simphony.readthedocs.io/en/latest/yaml.html), and [installing OWL ontologies](https://simphony.readthedocs.io/en/latest/owl.html)." ] }, { @@ -47,9 +82,15 @@ }, "outputs": [ { - "output_type": "stream", "name": "stdout", - "text": "INFO 2020-08-06 08:03:23,850 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\nINFO 2020-08-06 08:03:23,880 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /mnt/c/Users/urba/Desktop/repos/osp-core/osp/core/ontology/docs/city.ontology.yml\nINFO 2020-08-06 08:03:23,892 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\nINFO 2020-08-06 08:03:23,892 [osp.core.ontology.parser]: Loaded 367 ontology triples in total\nINFO 2020-08-06 08:03:23,927 [osp.core.ontology.installation]: Installation successful\n" + "output_type": "stream", + "text": [ + "INFO 2021-03-30 14:35:45,372 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\n", + "INFO 2021-03-30 14:35:45,392 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /home/jose/.local/lib/python3.9/site-packages/osp/core/ontology/docs/city.ontology.yml\n", + "INFO 2021-03-30 14:35:45,431 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\n", + "INFO 2021-03-30 14:35:45,431 [osp.core.ontology.parser]: Loaded 202 ontology triples in total\n", + "INFO 2021-03-30 14:35:45,450 [osp.core.ontology.installation]: Installation successful\n" + ] } ], "source": [ @@ -60,7 +101,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Now you can start coding:" + "Then you can import the `city` namespace." ] }, { @@ -79,7 +120,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Let's create a CUDS object that represents the city of Freiburg:" + "You are now creating some CUDS objects that you are going to use to try out the functionalities of the CUDS data structure." ] }, { @@ -88,21 +129,36 @@ "metadata": {}, "outputs": [], "source": [ - "c = city.City(name=\"Freiburg\", coordinates=[47, 7])" + "c = city.City(name=\"Freiburg\", coordinates=[47, 7]) # Ontology individual representing the city of Freiburg.\n", + "p1 = city.Citizen(name=\"Peter\") # Ontology indidual representing a specific person, \"Peter\".\n", + "p2 = city.Citizen(name=\"Anne\") # Ontology individual representing another specific person, \"Anne\"." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "The variable `c` is assigned with a newly created CUDS object. This object was initialized with a name (Freiburg) and coordinates (\\[47, 7\\]). To understand why these two arguments were necessary, we'll have to take a look at the ontology. This will be explained in another tutorial." + "The names `c, p1, p2` are assigned to the newly created CUDS objects. The keyword arguments `name` and `coordinates` let you directly assign values for such ontology attributes (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) to the new CUDS objects. The available ontology attributes for each ontology class depend on the specific class being instantiated. For example, the ontology attribute `name` is available for both the _City_ and the _Citizen_ ontology classes in the sample _City_ ontology. The attribute `coordinates` is available for the _City_ ontology class, but not for the _Citizen_ class." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "### Functionalities exposed as python properties" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Each CUDS object has a unique identifier (UID) which can be accessed:" + "Each CUDS object has a unique identifier (UID), which can be accessed using the `uid` property:" ] }, { @@ -113,63 +169,170 @@ }, "outputs": [ { + "name": "stdout", "output_type": "stream", + "text": [ + "uid of c: 039579cc-ce24-4a74-be89-e24adad58205\n", + "uid of p1: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "uid of p2: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + ] + } + ], + "source": [ + "print(\"uid of c: \" + str(c.uid))\n", + "print(\"uid of p1: \" + str(p1.uid))\n", + "print(\"uid of p2: \" + str(p2.uid))" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "Similarly, each CUDS object has an [IRI](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/), which serves to reference it in the [Semantic Web](https://en.wikipedia.org/wiki/Semantic_Web) and improves the compatibility of the CUDS format with the [Resource Description Framework](https://en.wikipedia.org/wiki/Resource_Description_Framework) data model. Note that the IRI of each CUDS object contains its unique identifier." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + }, + "tags": [] + }, + "outputs": [ + { "name": "stdout", - "text": "uid of c: 34ffc443-9287-46de-b2aa-477a57f68a2f\n" + "output_type": "stream", + "text": [ + "IRI of c: http://www.osp-core.com/cuds#039579cc-ce24-4a74-be89-e24adad58205\n", + "IRI of p1: http://www.osp-core.com/cuds#3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "IRI of p2: http://www.osp-core.com/cuds#a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + ] } ], "source": [ - "print(\"uid of c: \" + str(c.uid))" + "print(\"IRI of c: \" + str(c.iri))\n", + "print(\"IRI of p1: \" + str(p1.iri))\n", + "print(\"IRI of p2: \" + str(p2.iri))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "The type of an object can be queried as well:" + "The class of the ontology individual represented by the CUDS object can be queried as well:" ] }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": { "tags": [] }, "outputs": [ { + "name": "stdout", "output_type": "stream", + "text": [ + "oclass of c: city.City\n", + "oclass of p1: city.Citizen\n", + "oclass of p2: city.Citizen\n" + ] + } + ], + "source": [ + "print(\"oclass of c: \" + str(c.oclass))\n", + "print(\"oclass of p1: \" + str(p1.oclass))\n", + "print(\"oclass of p2: \" + str(p2.oclass))" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "Finally, the values of the ontology attributes of an individual can be easily accessed using the dot notation." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + }, + "tags": [] + }, + "outputs": [ + { "name": "stdout", - "text": "type of c: city.City\n" + "output_type": "stream", + "text": [ + "Name of c: Freiburg. Coordinates of c: [47 7].\n", + "Name of p1: Peter\n", + "Name of p2: Anne\n" + ] } ], "source": [ - "print(\"type of c: \" + str(c.oclass))" + "print(f\"Name of c: {c.name}. Coordinates of c: {c.coordinates}.\" )\n", + "print(\"Name of p1: \" + str(p1.name))\n", + "print(\"Name of p2: \" + str(p2.name))" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "### Functionalities exposed as python methods" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Let's add two citizens to our city object:" + "Now, we may connect the two citizens to our city object:" ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 8, "metadata": {}, "outputs": [ { - "output_type": "execute_result", "data": { - "text/plain": "" + "text/plain": [ + "" + ] }, + "execution_count": 8, "metadata": {}, - "execution_count": 6 + "output_type": "execute_result" } ], "source": [ - "p1 = city.Citizen(name=\"Peter\")\n", - "p2 = city.Citizen(name=\"Anne\")\n", "c.add(p1, rel=city.hasInhabitant)\n", "c.add(p2, rel=city.hasInhabitant)" ] @@ -178,27 +341,30 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Note that the relationship type between the city and its two citizens in this case is 'HAS_INHABITANT'. In our context, this means that Anne and Peter are Freiburg inhabitants." + "Note that the relationship type between the city and its two citizens in this case is 'hasInhabitant'. In our context, this means that Anne and Peter are Freiburg inhabitants. Moreover, in the [city ontology](https://github.com/simphony/osp-core/blob/master/osp/core/ontology/docs/city.ontology.yml), this relationship is defined as an active relationship. This means that Anne and Peter are not only connected to Freiburg, but are also contained in the Freiburg CUDS object." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Next, we would like to iterate over the objects contained in the city object. We do so by using the `iter()` function:\n" + "Next, we would like to iterate over the objects contained in the city object. We do so by using the `iter` function:\n" ] }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 9, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", - "text": "uid: 703ec4ba-e89b-4e79-8985-5b6d31223328\nuid: 088c08f9-7961-4586-b908-23170fb0f059\n" + "output_type": "stream", + "text": [ + "uid: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "uid: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + ] } ], "source": [ @@ -210,24 +376,28 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "We can `get()` an object from a container if we have a UID of one of its immediate contained objects:" + "We can `get` a target object from a CUDS object if we have a UID of one of its immediate contained objects. This will not work if the target object is not contained in the CUDS object, but just connected to it." ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 10, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", - "text": "city.Citizen: 703ec4ba-e89b-4e79-8985-5b6d31223328\n" + "output_type": "stream", + "text": [ + "city.Citizen: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "None\n" + ] } ], "source": [ - "print(c.get(p1.uid))" + "print(c.get(p1.uid)) # `p1`is contained in `c` because they are connected through an active relationship.\n", + "print(p1.get(c.uid)) # `c` is connected to `p1`, but it is NOT contained in `p1`." ] }, { @@ -239,15 +409,17 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 11, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", - "text": "[, ]\n" + "output_type": "stream", + "text": [ + "[, ]\n" + ] } ], "source": [ @@ -258,38 +430,178 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "We remove objects using the `remove()` function:" + "We remove objects using the `remove()` function. Despite its name, this just disconnects the target object from the CUDS, but does NOT delete the target object from the memory." ] }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 12, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "city.Citizen: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "None\n" + ] + } + ], "source": [ "c.remove(p1)\n", - "# c.remove(p1.uid) also works!" + "# c.remove(p1.uid) also works!\n", + "print(p1) # `p1` still exists,\n", + "print(c.get(p1.uid)) # but is no longer connected neither contained in `c`." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Let's close this tutorial by adding some neighbourhoods in a loop:" + "Let's close this tutorial by adding some neighborhoods in a loop," ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 13, "metadata": {}, "outputs": [], "source": [ "for i in range(6):\n", - " c.add(city.Neighborhood(name=\"neighbourhood %s\" % i))" + " c.add(city.Neighborhood(name=\"neighborhood %s\" % i))" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "and then verifying that they are indeed neighborhoods, just to also try the `is_a` method.\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "True" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "all(n.is_a(city.Neighborhood) for n in c.get(oclass=city.Neighborhood))" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + } + }, + "source": [ + "The existing ontology individuals and the relationships among them have been depicted below, using the utility `pretty_print` (see the [Utilities section](https://simphony.readthedocs.io/en/latest/utils.html?highlight=pretty_print)). Note that some attributes that were not specified were set automatically to the default values specified in the ontology." + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": { + "nteract": { + "transient": { + "deleting": false + } + }, + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "- Cuds object named :\n", + " uuid: 039579cc-ce24-4a74-be89-e24adad58205\n", + " type: city.City\n", + " superclasses: city.City, city.GeographicalPlace, city.PopulatedPlace, cuba.Entity\n", + " values: coordinates: [47 7]\n", + " description: \n", + " To Be Determined\n", + "\n", + " |_Relationship city.hasInhabitant:\n", + " | - city.Citizen cuds object named :\n", + " | uuid: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n", + " | age: 25\n", + " |_Relationship city.hasPart:\n", + " - city.Neighborhood cuds object named :\n", + " . uuid: 87ae7cd8-be6d-488f-98f1-9b86775ec2d1\n", + " . coordinates: [0 0]\n", + " - city.Neighborhood cuds object named :\n", + " . uuid: ec36bad9-a394-4ae8-a6c3-4402cef8b54f\n", + " . coordinates: [0 0]\n", + " - city.Neighborhood cuds object named :\n", + " . uuid: 7545167d-b53d-4521-9ebb-166acfa8985d\n", + " . coordinates: [0 0]\n", + " - city.Neighborhood cuds object named :\n", + " . uuid: 2bc52e16-eba4-40fb-b1e6-244bb1dae16c\n", + " . coordinates: [0 0]\n", + " - city.Neighborhood cuds object named :\n", + " . uuid: 0e789051-d1be-444f-83cd-00eb042633a0\n", + " . coordinates: [0 0]\n", + " - city.Neighborhood cuds object named :\n", + " uuid: fa54102e-2ede-4761-989a-d2825bffc8ba\n", + " coordinates: [0 0]\n" + ] + } + ], + "source": [ + "from osp.core.utils import pretty_print\n", + "pretty_print(c)" ] } ], - "metadata": {}, + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.2" + }, + "nteract": { + "version": "0.28.0" + } + }, "nbformat": 4, - "nbformat_minor": 2 -} \ No newline at end of file + "nbformat_minor": 4 +} From f3943889534d3436481077f336f4273f7fb63f5f Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 31 Mar 2021 10:38:03 +0200 Subject: [PATCH 08/53] Update README.md --- README.md | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 29e99fe..070dee2 100644 --- a/README.md +++ b/README.md @@ -7,8 +7,21 @@ To access the documentation, please visit: https://simphony.readthedocs.io/en/la If you find any error or problem with the documentation, please [create an issue](https://github.com/simphony/docs/issues) -## Local installation -First, some requirements have to be manually installed: +## Local Installation + +For convenience, a Dockerfile has been created for setting up easily a local development environment for the docs. + +First, build the Docker image by running the following command: +```shell +$ docker build -t simphony-docs . +``` + +Then, start the program by running: +```shell +$ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs +``` + +Alternatively, you can set up the development environment without using Docker. As as first step, some requirements have to be manually installed: - [osp-core](https://github.com/simphony/osp-core) - pandoc - LaTeX requirements @@ -20,10 +33,8 @@ First, some requirements have to be manually installed: latexmk ``` - -If you want to render the documentation locally, you can run: +Then run the following command to render the documentation locally: ``` python3 setup.py install ``` - -This will render the html and generate a LaTeX pdf (in `docs/build/latex/SimPhoNy_docs.pdf`). \ No newline at end of file +This will create a new `build` folder under `./docs`. Now you can browse the rendered HTML files directly on your browser by simply opening the file `./docs/build/html/index.html`, or view the generated LaTeX document file by opening `docs/build/latex/SimPhoNy_docs.pdf`. \ No newline at end of file From 124ce43a87dfcc104ae65fc04ff1a4754f68feb0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= <43052541+kysrpex@users.noreply.github.com> Date: Wed, 31 Mar 2021 11:19:46 +0200 Subject: [PATCH 09/53] 87 the tutorial of the cuds api needs improvement (#104) * Fixed rendering errors in readthedocs. Co-authored-by: kysrpex --- docs/source/jupyter/cuds-api.ipynb | 25 +++++++++++++++++-------- 1 file changed, 17 insertions(+), 8 deletions(-) diff --git a/docs/source/jupyter/cuds-api.ipynb b/docs/source/jupyter/cuds-api.ipynb index d25664c..f8b7364 100644 --- a/docs/source/jupyter/cuds-api.ipynb +++ b/docs/source/jupyter/cuds-api.ipynb @@ -34,16 +34,25 @@ "\n", "\n", "The most important functionalities that the CUDS data structure exposes as python methods are the following:\n", - "- **`add`**: Connects the current CUDS object to one or more CUDS objects through a specific ontology relationship. If the chosen relationship is not an active relationship, one CUDS will not contain the other nor viceversa.\n", - "- **`remove`**: Despite its name, it does NOT delete the CUDS object itself. Instead, it just disconnects the current CUDS object from one or more CUDS objects.\n", - "- **`get`**: Returns the CUDS objects connected to the current CUDS object through a specific ontology relationship. \n", - "- **`iter`**: Similar to the `get` method, it just returns one CUDS objects at a time instead of all at once (python [iterator](https://python.land/deep-dives/python-iterator)), so that memory can be saved.\n", - "- **`is_a`**: Checks if the CUDS object is an instance of the given ontology class.\n", + "\n", + "- `add`: Connects the current CUDS object to one or more CUDS objects through a specific ontology relationship. If the chosen relationship is not an active relationship, one CUDS will not contain the other nor viceversa.\n", + "\n", + "- `remove`: Despite its name, it does NOT delete the CUDS object itself. Instead, it just disconnects the current CUDS object from one or more CUDS objects.\n", + "\n", + "- `get`: Returns the CUDS objects connected to the current CUDS object through a specific ontology relationship. \n", + "\n", + "- `iter`: Similar to the `get` method, it just returns one CUDS objects at a time instead of all at once (python [iterator](https://python.land/deep-dives/python-iterator)), so that memory can be saved.\n", + "\n", + "- `is_a`: Checks if the CUDS object is an instance of the given ontology class.\n", "\n", "In addition, other important functionalities are exposed as python properties:\n", - "- **`oclass`**: The ontology class of the ontology individual represented by the CUDS object. If the individual belongs to multiple classes, only one of them is referenced by the property.\n", - "- **`uid`**: A unique ID identifying an ontology individual.\n", - "- **`iri`**: The [Internationalized Resource Identifier](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of the CUDS object. It consists of a CUDS namespace prefix and the unique ID of the CUDS object. This will be further clarified in the tutorial.\n", + "\n", + "- `oclass`: The ontology class of the ontology individual represented by the CUDS object. If the individual belongs to multiple classes, only one of them is referenced by the property.\n", + "\n", + "- `uid`: A unique ID identifying an ontology individual.\n", + "\n", + "- `iri`: The [Internationalized Resource Identifier](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of the CUDS object. It consists of a CUDS namespace prefix and the unique ID of the CUDS object. This will be further clarified in the tutorial.\n", + "\n", "- **attributes**: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed as python properties of the CUDS objects. For example: `cuds_object.name`.\n", "\n", "There are some advanced functionalities NOT covered in this tutorial. Among them, we highlight the `update` method, which is covered in the [wrapper tutorial](multiple-wrappers.ipynb), where it can be seen in action. For a complete list of available methods and properties, check the API reference. That whole set of methods and attributes constitutes the CUDS [API](https://en.wikipedia.org/wiki/API).\n", From ca5f4dd8790e0a68a479383b94eec19d5964c637 Mon Sep 17 00:00:00 2001 From: dea Date: Wed, 31 Mar 2021 12:46:52 +0200 Subject: [PATCH 10/53] Change to sphinx-autobuild --- Dockerfile | 9 ++++----- requirements.txt | 2 +- 2 files changed, 5 insertions(+), 6 deletions(-) diff --git a/Dockerfile b/Dockerfile index 3f90128..3abfcc3 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,8 +1,7 @@ FROM python:3.8-buster RUN apt-get update -RUN apt-get install -y default-jre -RUN apt-get install -y pandoc +RUN apt-get install -y pandoc default-jre graphviz RUN apt-get install -y texlive-latex-recommended \ texlive-latex-extra \ texlive-fonts-recommended \ @@ -13,12 +12,12 @@ ADD . . RUN pip install -r requirements.txt -EXPOSE 5500 +EXPOSE 8000 -CMD python setup.py install && sphinx-reload --host 0.0.0.0 docs/ +CMD sphinx-autobuild docs/source docs/build/html # Build: # $ docker build -t simphony-docs . # Run: -# $ docker run -v $PWD:/app -p 5500:5500 simphony-docs +# $ docker run -v $PWD:/app -p 8000:8000 simphony-docs diff --git a/requirements.txt b/requirements.txt index 8852f19..728f551 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,4 +8,4 @@ sphinx-copybutton ipython jupyter sphinx-jsonschema -sphinx-reload +sphinx-autobuild From 88ae964334f5494253927d31a9bcabe1e919322e Mon Sep 17 00:00:00 2001 From: dea Date: Wed, 31 Mar 2021 12:47:40 +0200 Subject: [PATCH 11/53] Update Readme --- README.md | 28 ++++++++++++++++++---------- 1 file changed, 18 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 070dee2..297f748 100644 --- a/README.md +++ b/README.md @@ -8,8 +8,10 @@ To access the documentation, please visit: https://simphony.readthedocs.io/en/la If you find any error or problem with the documentation, please [create an issue](https://github.com/simphony/docs/issues) ## Local Installation - -For convenience, a Dockerfile has been created for setting up easily a local development environment for the docs. +Installing the documentation locally will start a server that will generate the docs and +listen for changes in the source files. + +### Docker First, build the Docker image by running the following command: ```shell @@ -21,20 +23,26 @@ Then, start the program by running: $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs ``` -Alternatively, you can set up the development environment without using Docker. As as first step, some requirements have to be manually installed: -- [osp-core](https://github.com/simphony/osp-core) -- pandoc -- LaTeX requirements +### Host system +At an OS level (these commands work on Linux Debian): ```shell - sudo apt install pandoc + sudo apt install pandoc graphviz sudo apt-get install texlive-latex-recommended \ texlive-latex-extra \ texlive-fonts-recommended \ latexmk ``` +The python dependencies: + ```shell + pip install -r requirements.txt + ``` -Then run the following command to render the documentation locally: +Now you can start the server and render the docs: ``` -python3 setup.py install +sphinx-autobuild docs/source docs/build/html ``` -This will create a new `build` folder under `./docs`. Now you can browse the rendered HTML files directly on your browser by simply opening the file `./docs/build/html/index.html`, or view the generated LaTeX document file by opening `docs/build/latex/SimPhoNy_docs.pdf`. \ No newline at end of file +The documentation will be available on [`http://127.0.0.1:8000`](http://127.0.0.1:8000). + +To generate a PDF of the documentation, simply run: + +TODO: Update with latest command \ No newline at end of file From 88731ad0b15caf16fd263a84f4aae8fa652caf5a Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 31 Mar 2021 13:11:45 +0200 Subject: [PATCH 12/53] Remove expose instruction and set host --- Dockerfile | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/Dockerfile b/Dockerfile index 3abfcc3..462cf2f 100644 --- a/Dockerfile +++ b/Dockerfile @@ -12,12 +12,10 @@ ADD . . RUN pip install -r requirements.txt -EXPOSE 8000 - -CMD sphinx-autobuild docs/source docs/build/html +CMD sphinx-autobuild --host 0.0.0.0 docs/source docs/build/html # Build: # $ docker build -t simphony-docs . # Run: -# $ docker run -v $PWD:/app -p 8000:8000 simphony-docs +# $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs From b1d4383c717bd5aa42e916ba8115d6d23db6348a Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 31 Mar 2021 13:12:01 +0200 Subject: [PATCH 13/53] Minor changes --- README.md | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/README.md b/README.md index 297f748..0f2eeac 100644 --- a/README.md +++ b/README.md @@ -3,13 +3,13 @@ **dev** - [![Documentation dev](https://readthedocs.org/projects/simphony/badge/?version=dev)](https://simphony.readthedocs.io/en/latest/?badge=dev) # SimPhoNy docs -To access the documentation, please visit: https://simphony.readthedocs.io/en/latest/ +To access the documentation, please visit: [https://simphony.readthedocs.io](https://simphony.readthedocs.io). -If you find any error or problem with the documentation, please [create an issue](https://github.com/simphony/docs/issues) +If you find any error or problem with the documentation, please [create an issue](https://github.com/simphony/docs/issues). ## Local Installation Installing the documentation locally will start a server that will generate the docs and -listen for changes in the source files. +listen for changes in the source files. This can be done by using docker or installing the development environment directly on the you machine. Next are installation guides for Docker and a Linux OS. ### Docker @@ -23,23 +23,23 @@ Then, start the program by running: $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs ``` -### Host system +### Linux At an OS level (these commands work on Linux Debian): - ```shell - sudo apt install pandoc graphviz - sudo apt-get install texlive-latex-recommended \ - texlive-latex-extra \ - texlive-fonts-recommended \ - latexmk - ``` +```shell +$ sudo apt install pandoc graphviz +$ sudo apt-get install texlive-latex-recommended \ + texlive-latex-extra \ + texlive-fonts-recommended \ + latexmk +``` The python dependencies: - ```shell - pip install -r requirements.txt - ``` +```shell +$ pip install -r requirements.txt +``` Now you can start the server and render the docs: ``` -sphinx-autobuild docs/source docs/build/html +$ sphinx-autobuild docs/source docs/build/html ``` The documentation will be available on [`http://127.0.0.1:8000`](http://127.0.0.1:8000). From fdc03eed2eaf5c5f83378a161ec165c503a47861 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 31 Mar 2021 13:14:57 +0200 Subject: [PATCH 14/53] Stop ignoring docs/_build --- .dockerignore | 1 - .gitignore | 1 - 2 files changed, 2 deletions(-) diff --git a/.dockerignore b/.dockerignore index 9e143ab..b8167a8 100644 --- a/.dockerignore +++ b/.dockerignore @@ -1,6 +1,5 @@ .vscode/ docs/build -docs/_build *.pyc build/ dist/ diff --git a/.gitignore b/.gitignore index 9e143ab..b8167a8 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,5 @@ .vscode/ docs/build -docs/_build *.pyc build/ dist/ From 4dd19f5a7e01d39c76a38e719263cd1a0919cdfa Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Wed, 31 Mar 2021 14:00:20 +0200 Subject: [PATCH 15/53] Update name of simlammps ontology yml file (#106) * Fix name of simlammps ontology file. Co-authored-by: pablo-de-andres Co-authored-by: dea --- docs/source/jupyter/simlammps.ipynb | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/docs/source/jupyter/simlammps.ipynb b/docs/source/jupyter/simlammps.ipynb index 27b20af..f99dcf4 100644 --- a/docs/source/jupyter/simlammps.ipynb +++ b/docs/source/jupyter/simlammps.ipynb @@ -27,7 +27,7 @@ "- Using Docker: run `./docker_install.sh`.\n", "- Local installation: remember that you must have a compatible version of [OSP-core installed](../installation.md#osp-core-installation).\n", " \n", - " Install the ontology via `pico install ontology.simlammps.yml.`\n", + " Install the ontology via `pico install simlammps.ontology.yml.`\n", " \n", " Run `./install_engine.sh`.\n", "\n", @@ -77,8 +77,7 @@ ], "source": [ "simlammps_session = SimlammpsSession()\n", - "simlammps = simlammps_ontology.SimlammpsWrapper(session=simlammps_session)\n", - "" + "simlammps = simlammps_ontology.SimlammpsWrapper(session=simlammps_session)\n" ] }, { From 37dc9404a4d600e1869cf3d87eb4a688b8e56fb1 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 1 Apr 2021 09:28:19 +0200 Subject: [PATCH 16/53] Add awesome figure to contribute (#99) Adds a new image explaining the different branches and merge options --- docs/source/contribute.md | 3 ++- docs/source/utils.md | 4 ++-- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/source/contribute.md b/docs/source/contribute.md index 195ae57..1ebbc05 100644 --- a/docs/source/contribute.md +++ b/docs/source/contribute.md @@ -44,7 +44,8 @@ All wrappers and OSP-core are part of a common directory structure: - Once the features for a release have been reached, `dev` will be merged to `master/main`, every commit in the `master/main` branch theoretically being a new release. In the next image it can be seen how the branches usually look during this workflow, and the different commits used to synchronise them: -![Branches and commits](./_static/img/branch_workflow.png) + +![](./_static/img/branch_workflow.png "Branches and commits") ## Coding ### Documenting diff --git a/docs/source/utils.md b/docs/source/utils.md index f219ded..8466c1a 100644 --- a/docs/source/utils.md +++ b/docs/source/utils.md @@ -181,7 +181,7 @@ _Example:_ ```py >>> Cuds2dot(emmo_town).render() ``` -![cuds2dot sample image](./_static/img/cuds2dot.png) +![](./_static/img/cuds2dot.png "cuds2dot sample image") ### Ontology2Dot _Location:_ console entry point `osp.core.tools.ontology2dot`. @@ -198,7 +198,7 @@ _Example:_ ```sh ontology2dot osp/core/ontology/yml/ontology.city.yml ``` -![ontology2dot sample image](./_static/img/ontology2dot.png) +![](./_static/img/ontology2dot.png "ontology2dot sample image") ## Search From 989d1745d46613e1a68fecf84415f0e943fccb14 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 1 Apr 2021 10:57:55 +0200 Subject: [PATCH 17/53] Add video to coupling and linking section of the Motivation (#105) * Coupling and linking video added to motivation. 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a truly interoperable platform would enable users to store and - access data in databases or other repositories of information. - + Here is an example of what that could look like: + + Furthermore, a truly interoperable platform would enable users to store and + access data in databases or other repositories of information. From fe31441098ee1db27291e92d316d60934f224377 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 1 Apr 2021 15:34:04 +0200 Subject: [PATCH 18/53] Split installation from local docs generation (#98) Generation is now via autobuild, latexpdf for the PDF. Installation does not render anything --- README.md | 22 +++++++++++++--------- packageinfo.py | 2 -- setup.py | 27 +++++---------------------- 3 files changed, 18 insertions(+), 33 deletions(-) diff --git a/README.md b/README.md index 0f2eeac..a744291 100644 --- a/README.md +++ b/README.md @@ -7,12 +7,12 @@ To access the documentation, please visit: [https://simphony.readthedocs.io](htt If you find any error or problem with the documentation, please [create an issue](https://github.com/simphony/docs/issues). -## Local Installation -Installing the documentation locally will start a server that will generate the docs and -listen for changes in the source files. This can be done by using docker or installing the development environment directly on the you machine. Next are installation guides for Docker and a Linux OS. - -### Docker +## Local Rendering +### HTML +A server will start, generate the docs and listen for changes in the source files. +This can be done by using docker or installing the development environment directly on the you machine. Next are installation guides for Docker and Linux OS. +#### Docker First, build the Docker image by running the following command: ```shell $ docker build -t simphony-docs . @@ -23,10 +23,10 @@ Then, start the program by running: $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs ``` -### Linux +#### Linux At an OS level (these commands work on Linux Debian): ```shell -$ sudo apt install pandoc graphviz +$ sudo apt install pandoc graphviz default-jre $ sudo apt-get install texlive-latex-recommended \ texlive-latex-extra \ texlive-fonts-recommended \ @@ -43,6 +43,10 @@ $ sphinx-autobuild docs/source docs/build/html ``` The documentation will be available on [`http://127.0.0.1:8000`](http://127.0.0.1:8000). -To generate a PDF of the documentation, simply run: -TODO: Update with latest command \ No newline at end of file +### PDF (LaTeX) +To generate a PDF of the documentation, simply run (from the root project folder): +```sh +make -C docs latexpdf +``` +The generated PDF can be found under docs/build/latex/SymPhoNy_docs.pdf \ No newline at end of file diff --git a/packageinfo.py b/packageinfo.py index eccffba..57b8c62 100644 --- a/packageinfo.py +++ b/packageinfo.py @@ -1,4 +1,2 @@ NAME = "simphony_docs" VERSION = "2.3.0" -OSP_CORE_MIN = "3.4.0" -OSP_CORE_MAX = "3.5.0" diff --git a/setup.py b/setup.py index d791c82..15b1583 100644 --- a/setup.py +++ b/setup.py @@ -1,20 +1,13 @@ import os import subprocess from setuptools import setup -from sphinx.setup_command import BuildDoc -from packageinfo import VERSION, NAME, OSP_CORE_MIN, OSP_CORE_MAX +from packageinfo import VERSION, NAME -source_dir = os.path.join('docs', 'source') -build_dir = os.path.join('docs', 'build') - -# Create custom build that also compiles the LaTeX -class CustomBuild(BuildDoc): - def run(self): - super().run() - path = os.path.join(build_dir, 'latex') - subprocess.check_call(["make", "-C", path]) +def generate_pdf(self): + path = os.path.join('docs', 'build', 'latex') + subprocess.check_call(["make", "-C", path]) # Read description @@ -27,16 +20,6 @@ def run(self): version=VERSION, author='Materials Data Science and Informatics team at Fraunhofer IWM', description='The SimPhoNy documentation', - keywords='simphony, documentation, sphinx, cuds, Fraunhofer IWM', + keywords='simphony, documentation, sphinx, Fraunhofer IWM', long_description=README_TEXT, - cmdclass={'install': CustomBuild}, - command_options={ - 'install': { - 'version': ('setup.py', VERSION), - 'release': ('setup.py', VERSION), - 'source_dir': ('setup.py', source_dir), - 'build_dir': ('setup.py', build_dir), - 'builder': ('setup.py', 'html, latex'), - }, - }, ) From a90c9e66db6ff1508d0b0a47f095435923023870 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 1 Apr 2021 15:35:59 +0200 Subject: [PATCH 19/53] Do not greet the user with the license agreement (#112) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Moved license to its own page and altered its place in the table of contents. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/about.md | 14 -------------- docs/source/index.md | 1 + docs/source/license.md | 13 +++++++++++++ 3 files changed, 14 insertions(+), 14 deletions(-) create mode 100644 docs/source/license.md diff --git a/docs/source/about.md b/docs/source/about.md index 32b2f09..2ca62e5 100644 --- a/docs/source/about.md +++ b/docs/source/about.md @@ -12,20 +12,6 @@ In particular, this guide will try to expose the main concepts and components. All the tutorials in this documentation are Jupyter notebooks that can be downloaded by clicking on the "Edit on Github" button on the top right of the page. -# License -BSD 3-Clause -Copyright 2020 SimPhoNy OSP-core developers. - -Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: - -1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. - -2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. - -3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - # Terminology These are some of the terms used in the following sections: 1. `API`: Application Programming Interface. A set of functions that allow the interaction with an application or system. diff --git a/docs/source/index.md b/docs/source/index.md index 3508590..392301e 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -56,6 +56,7 @@ Here you can browse though the general documentation of SimPhoNy. api_ref.md json.md links.md + license.md Data protection Imprint contact.md diff --git a/docs/source/license.md b/docs/source/license.md new file mode 100644 index 0000000..2996731 --- /dev/null +++ b/docs/source/license.md @@ -0,0 +1,13 @@ +# License +BSD 3-Clause +Copyright 2020 SimPhoNy OSP-core developers. + +Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. From 56972bbb0e523c87c04a63b5953f0d800ff61391 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 1 Apr 2021 16:11:06 +0200 Subject: [PATCH 20/53] Wrapper development link (links section) should point to Github not Gitlab (#113) * Updates wrapper development reference links in `wrapper_development.md` and `links.md`. Authored-by: harrytodorov Authored-by: Haralambi Todorov --- docs/source/links.md | 2 +- docs/source/wrapper_development.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/links.md b/docs/source/links.md index 46335bf..b38a1d1 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -6,7 +6,7 @@ SimPhoNy: - [GitHub's SimPhoNy group](https://github.com/simphony) - [OSP-core](https://github.com/simphony/osp-core) - [wrappers](https://gitlab.cc-asp.fraunhofer.de/simphony/wrappers) -- [wrapper development](https://gitlab.cc-asp.fraunhofer.de/simphony/wrappers/wrapper-development/) +- [wrapper development](https://github.com/simphony/wrapper-development) Technologies used: - [Docker](https://www.docker.com/), used for the CI and engines diff --git a/docs/source/wrapper_development.md b/docs/source/wrapper_development.md index f41cb33..1c421bf 100644 --- a/docs/source/wrapper_development.md +++ b/docs/source/wrapper_development.md @@ -201,7 +201,7 @@ the `Dockerfile` should be installed via the provided `docker_install.sh` script It will tag the OSP-core image and call the Dockerfile in the root of the wrapper accordingly. In terms of implementation, a wrapper developer needs to take care of the `Dockerfile`, -making sure to leave the first two lines as they are in the [wrapper development repo](https://gitlab.cc-asp.fraunhofer.de/simphony/wrappers/wrapper-development/blob/master/Dockerfile). +making sure to leave the first two lines as they are in the [wrapper development repo](https://github.com/simphony/wrapper-development/blob/master/Dockerfile). `docker_install.sh` will only have to be modified with the proper tag for the wrapper image. ## Continuous Integration From 9a1cd890532aba1d7d027bdc7d94a7ba8313fd81 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Tue, 6 Apr 2021 08:54:08 +0200 Subject: [PATCH 21/53] Documentation of dot notation to change the value of attributes (#110) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Modified a few sentences and examples to make it clear that attribute values can be modified using the dot notation. * Remark: `uid`, `iri` and `oclass` cannot be modified. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/jupyter/cuds-api.ipynb | 72 ++++++++++++++++++------------ 1 file changed, 43 insertions(+), 29 deletions(-) diff --git a/docs/source/jupyter/cuds-api.ipynb b/docs/source/jupyter/cuds-api.ipynb index f8b7364..cec182a 100644 --- a/docs/source/jupyter/cuds-api.ipynb +++ b/docs/source/jupyter/cuds-api.ipynb @@ -53,7 +53,7 @@ "\n", "- `iri`: The [Internationalized Resource Identifier](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of the CUDS object. It consists of a CUDS namespace prefix and the unique ID of the CUDS object. This will be further clarified in the tutorial.\n", "\n", - "- **attributes**: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed as python properties of the CUDS objects. For example: `cuds_object.name`.\n", + "- **attributes**: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed and modified as python properties of the CUDS objects. For example: `cuds_object.name = \"Bob\"`.\n", "\n", "There are some advanced functionalities NOT covered in this tutorial. Among them, we highlight the `update` method, which is covered in the [wrapper tutorial](multiple-wrappers.ipynb), where it can be seen in action. For a complete list of available methods and properties, check the API reference. That whole set of methods and attributes constitutes the CUDS [API](https://en.wikipedia.org/wiki/API).\n", "\n", @@ -94,11 +94,11 @@ "name": "stdout", "output_type": "stream", "text": [ - "INFO 2021-03-30 14:35:45,372 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\n", - "INFO 2021-03-30 14:35:45,392 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /home/jose/.local/lib/python3.9/site-packages/osp/core/ontology/docs/city.ontology.yml\n", - "INFO 2021-03-30 14:35:45,431 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\n", - "INFO 2021-03-30 14:35:45,431 [osp.core.ontology.parser]: Loaded 202 ontology triples in total\n", - "INFO 2021-03-30 14:35:45,450 [osp.core.ontology.installation]: Installation successful\n" + "INFO 2021-04-01 13:40:41,433 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\n", + "INFO 2021-04-01 13:40:41,448 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /home/jose/.local/lib/python3.9/site-packages/osp/core/ontology/docs/city.ontology.yml\n", + "INFO 2021-04-01 13:40:41,476 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\n", + "INFO 2021-04-01 13:40:41,476 [osp.core.ontology.parser]: Loaded 202 ontology triples in total\n", + "INFO 2021-04-01 13:40:41,491 [osp.core.ontology.installation]: Installation successful\n" ] } ], @@ -181,9 +181,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "uid of c: 039579cc-ce24-4a74-be89-e24adad58205\n", - "uid of p1: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", - "uid of p2: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + "uid of c: e0b721ae-6004-4834-80f1-e6e979952d1f\n", + "uid of p1: 63874785-0de6-43ad-8669-999482501ad1\n", + "uid of p2: 39c7334f-ef62-4dbc-ae2e-390d7f3ca641\n" ] } ], @@ -222,9 +222,9 @@ "name": "stdout", "output_type": "stream", "text": [ - "IRI of c: http://www.osp-core.com/cuds#039579cc-ce24-4a74-be89-e24adad58205\n", - "IRI of p1: http://www.osp-core.com/cuds#3b35ca2b-d245-4e49-928d-f3da0c894989\n", - "IRI of p2: http://www.osp-core.com/cuds#a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + "IRI of c: http://www.osp-core.com/cuds#e0b721ae-6004-4834-80f1-e6e979952d1f\n", + "IRI of p1: http://www.osp-core.com/cuds#63874785-0de6-43ad-8669-999482501ad1\n", + "IRI of p2: http://www.osp-core.com/cuds#39c7334f-ef62-4dbc-ae2e-390d7f3ca641\n" ] } ], @@ -264,6 +264,13 @@ "print(\"oclass of p2: \" + str(p2.oclass))" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The `uid`, `iri` and `oclass` properties **cannot be modified**." + ] + }, { "cell_type": "markdown", "metadata": { @@ -274,7 +281,7 @@ } }, "source": [ - "Finally, the values of the ontology attributes of an individual can be easily accessed using the dot notation." + "Finally, the values of the ontology attributes of an individual can be easily **accessed and modified** using the dot notation." ] }, { @@ -295,14 +302,21 @@ "text": [ "Name of c: Freiburg. Coordinates of c: [47 7].\n", "Name of p1: Peter\n", - "Name of p2: Anne\n" + "Name of p2: Anne\n", + "\n", + "Change the name of Peter.\n", + "Name of p1: Bob.\n" ] } ], "source": [ "print(f\"Name of c: {c.name}. Coordinates of c: {c.coordinates}.\" )\n", "print(\"Name of p1: \" + str(p1.name))\n", - "print(\"Name of p2: \" + str(p2.name))" + "print(\"Name of p2: \" + str(p2.name))\n", + "\n", + "print(f\"\\nChange the name of {p1.name}.\")\n", + "p1.name = \"Bob\"\n", + "print(f\"Name of p1: {p1.name}.\")" ] }, { @@ -333,7 +347,7 @@ { "data": { "text/plain": [ - "" + "" ] }, "execution_count": 8, @@ -371,8 +385,8 @@ "name": "stdout", "output_type": "stream", "text": [ - "uid: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", - "uid: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n" + "uid: 63874785-0de6-43ad-8669-999482501ad1\n", + "uid: 39c7334f-ef62-4dbc-ae2e-390d7f3ca641\n" ] } ], @@ -399,7 +413,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "city.Citizen: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "city.Citizen: 63874785-0de6-43ad-8669-999482501ad1\n", "None\n" ] } @@ -427,7 +441,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "[, ]\n" + "[, ]\n" ] } ], @@ -451,7 +465,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "city.Citizen: 3b35ca2b-d245-4e49-928d-f3da0c894989\n", + "city.Citizen: 63874785-0de6-43ad-8669-999482501ad1\n", "None\n" ] } @@ -550,7 +564,7 @@ "output_type": "stream", "text": [ "- Cuds object named :\n", - " uuid: 039579cc-ce24-4a74-be89-e24adad58205\n", + " uuid: e0b721ae-6004-4834-80f1-e6e979952d1f\n", " type: city.City\n", " superclasses: city.City, city.GeographicalPlace, city.PopulatedPlace, cuba.Entity\n", " values: coordinates: [47 7]\n", @@ -559,26 +573,26 @@ "\n", " |_Relationship city.hasInhabitant:\n", " | - city.Citizen cuds object named :\n", - " | uuid: a2e9b4c8-aab5-4354-94d8-b9b9374f1663\n", + " | uuid: 39c7334f-ef62-4dbc-ae2e-390d7f3ca641\n", " | age: 25\n", " |_Relationship city.hasPart:\n", " - city.Neighborhood cuds object named :\n", - " . uuid: 87ae7cd8-be6d-488f-98f1-9b86775ec2d1\n", + " . uuid: 79eec4f9-55c5-464d-b6c3-dc4382e55476\n", " . coordinates: [0 0]\n", " - city.Neighborhood cuds object named :\n", - " . uuid: ec36bad9-a394-4ae8-a6c3-4402cef8b54f\n", + " . uuid: 50fa8dac-2f5f-4b2c-ab8a-24f7f1b41f2c\n", " . coordinates: [0 0]\n", " - city.Neighborhood cuds object named :\n", - " . uuid: 7545167d-b53d-4521-9ebb-166acfa8985d\n", + " . uuid: f6c20bfa-c29b-46bb-a5f5-8bc88b3e3621\n", " . coordinates: [0 0]\n", " - city.Neighborhood cuds object named :\n", - " . uuid: 2bc52e16-eba4-40fb-b1e6-244bb1dae16c\n", + " . uuid: e161ea1c-40d8-4556-93ad-dfd4d178d669\n", " . coordinates: [0 0]\n", " - city.Neighborhood cuds object named :\n", - " . uuid: 0e789051-d1be-444f-83cd-00eb042633a0\n", + " . uuid: a3af8db2-28cd-457b-84ed-b420be5212c2\n", " . coordinates: [0 0]\n", " - city.Neighborhood cuds object named :\n", - " uuid: fa54102e-2ede-4761-989a-d2825bffc8ba\n", + " uuid: 8de47383-4416-44be-99dc-e5903b1d14dd\n", " coordinates: [0 0]\n" ] } From 5ab51c8b22de783ceaad324073cfb96372a2d17b Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Tue, 6 Apr 2021 08:55:39 +0200 Subject: [PATCH 22/53] Include an example of each element of the three layer schema of SimPhoNy (#111) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Added examples for each layer of SimPhoNy. * Changed i.e. to e.g. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/getting_started.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/docs/source/getting_started.md b/docs/source/getting_started.md index 1212794..e3ffd9a 100644 --- a/docs/source/getting_started.md +++ b/docs/source/getting_started.md @@ -95,6 +95,9 @@ For that, a 3 layer schema is used: The closer to the user, the closer to the ontology concepts. The abstraction is replaced by specificity when you move towards the backend. +For example, the City, Street or Neighborhood classes from the demonstrative [City Ontology](./ontologies_included.html#the-city-ontology) included in OSP-core, as well as the individuals that can be instantiated using them, would be part of the semantic layer. Any wrapper (e.g. the included [SQLite wrapper](https://github.com/simphony/osp-core/tree/master/osp/wrappers/sqlite)), would be part of the interoperability layer. Finally, following the SQLite example, the [sqlite3 library](https://docs.python.org/3/library/sqlite3.html) from python would be part of the syntactic layer. + + For a full explanation on the architecture and design, go to [detailed design](./detailed_design.md). ## OSP-core From 77750e05ad1cc8bbcd649f4d873e9531fc9ce4f3 Mon Sep 17 00:00:00 2001 From: yoavnash Date: Wed, 7 Apr 2021 11:21:32 +0000 Subject: [PATCH 23/53] Create draft PR for #78 From fd51c6769a7ad8f2cc168d24307fd5d56cbe0642 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 7 Apr 2021 13:49:01 +0200 Subject: [PATCH 24/53] Match filename with title --- docs/source/{getting_started.md => general_architecture.md} | 0 docs/source/index.md | 2 +- 2 files changed, 1 insertion(+), 1 deletion(-) rename docs/source/{getting_started.md => general_architecture.md} (100%) diff --git a/docs/source/getting_started.md b/docs/source/general_architecture.md similarity index 100% rename from docs/source/getting_started.md rename to docs/source/general_architecture.md diff --git a/docs/source/index.md b/docs/source/index.md index 392301e..477ef32 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -20,7 +20,7 @@ Here you can browse though the general documentation of SimPhoNy. about.md motivation.md - getting_started.md + general_architecture.md installation.md jupyter/cuds-api.ipynb jupyter/sessions_and_vars.ipynb From 89b8d4a10bfc3982efc053973e6013a6c88b31a4 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 7 Apr 2021 13:51:01 +0200 Subject: [PATCH 25/53] Fix typo --- docs/source/index.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/index.md b/docs/source/index.md index 477ef32..7866d52 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,5 +1,5 @@ # Welcome to SimPhoNy docs! -Here you can browse though the general documentation of SimPhoNy. +Here you can browse through the general documentation of SimPhoNy. **Compatibility matrix** From 87afb20658e3a554f4f50b1407276ef968641ded Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Wed, 7 Apr 2021 14:44:08 +0200 Subject: [PATCH 26/53] Update semantic vs. syntactic example (#103) * Use step for the semantic vs sytactic example Authored-by: pablo-de-andres Authored-by: dea --- docs/source/motivation.md | 48 +++++++++++++-------------------------- 1 file changed, 16 insertions(+), 32 deletions(-) diff --git a/docs/source/motivation.md b/docs/source/motivation.md index 72e2c72..5cc5e81 100644 --- a/docs/source/motivation.md +++ b/docs/source/motivation.md @@ -81,51 +81,35 @@ Based on how tools communicate with other tools, we can define 3 levels of opera [Esperanto](https://en.wikipedia.org/wiki/Esperanto). - Interoperability between software tools is one of the most important objectives of the SimPhoNy framework. ### Abstraction and generalisation Once a certain degree of interoperability has been reached, other interesting concepts and details that arise: #### Semantic vs. syntactic - In our day to day life we use a series of sounds, symbols and rules to communicate. - In its simplest level, words have a syntactic side, a role in the sentence they make up, and a explicit meaning. - - However, this is not enough for higher levels of communication and understanding. - If you look at the following sentence: - -

Time flies like an arrow

- - From a syntactic perspective, we can see that _time_ is the subject. A noun. - _Flies_ is the verb, and so on. - If we analyse literally the meaning, we can picture time moving with a motion alike that of an arrow. + We can interpret a word as a specific sequence of characters without caring about the meaning itself. + This way, a simulation engine parsing an input file will know that the integer written after the keyword + `step` will be used to set the number of iterations the execution loop will run. + It does nothing else, and could as easily use the sequence `ppp`. - On the other hand, we know the real meaning of the sentence is different. - Here we can deduce that the arrow is used to represent a fast movement, - and that characteristic is then applied to time. This is the semantic knowledge. + However, for a person, the word `step` will be a sign representing a specific concept. + It could be the number of rounds in a simulation, but also the consecutive instructions in an algorithm, the + different levels in a stair or the motion a person makes when walking. + Based on the domain, a person can also list other relevant concepts and relationships + (e.g. when thinking of a stair, the `material` or the `width`). - In a semantic approach, we don't just see words as a series of symbols, but as a link to a sign. - And we can apply different rules and behaviours to different concepts because of the properties inherent to each entity. + Being able to know the semantic meaning of an instance and hence its connection to other concepts + is one of the principles of SimPhoNy. For that, ontologies play a major role. - If we now look at: - -

Fruit flies like a banana

- - The moment we get to the word _banana_, - we realise something is wrong. Syntactically, this sentence could be equivalent to the previous one. - However, we know that _bananas_ do not usually fly. - And so we decide to change the syntactic interpretation. - _Fruit flies_ becomes the subject, _like_ the verb and _a banana_ the object. - Now it makes sense semantically as well. - - In this semantic realm, the concept of ontologies that will be presented in further sections plays a major role. #### Requirement simplification - Since we know what a user means from the semantic approach, - we can use this to automatise and simplify the setup and initialisation of processes using default settings. + Since we know what a user means from the semantic approach, we can use this to automatise and simplify + the setup and initialisation of processes using default settings. - For example, a user could decide they want to run a simple simulation, with a certain level of detail + For example, a user could decide they want to run a simple simulation with a certain level of detail (let's say low, medium or high). This could be translated into a meaningful initial state that might suffice a general situation. + + For other, more complex use cases, a higher level of customisation will of course still be available. #### Coupling and linking In the domain of physics simulations, another interesting use case is coupling and linking. From d627ca57c8ea712111d5fcb975dafdce49204583 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Wed, 7 Apr 2021 14:48:10 +0200 Subject: [PATCH 27/53] Make tutorials interactive with binder (#115) * Rename Dockerfile. * Binder badge and naming convention of notebooks. * Remove notebook metadata. * Update tutorial names in index. * Center Binder badges. Authored-by: pablo-de-andres Authored-by: dea --- README.md | 2 +- docs/source/index.md | 8 ++-- .../{cuds-api.ipynb => cuds_api.ipynb} | 33 ++++---------- ...wrappers.ipynb => multiple_wrappers.ipynb} | 12 +----- ...terface.ipynb => ontology_interface.ipynb} | 19 ++++---- ...-espresso.ipynb => quantum_espresso.ipynb} | 0 docs/source/jupyter/sessions_and_vars.ipynb | 2 +- docs/source/jupyter/simlammps.ipynb | 22 +--------- docs/source/jupyter/wrapper_development.ipynb | 43 +++++++++---------- Dockerfile => local_build.Dockerfile | 2 +- 10 files changed, 47 insertions(+), 96 deletions(-) rename docs/source/jupyter/{cuds-api.ipynb => cuds_api.ipynb} (98%) rename docs/source/jupyter/{multiple-wrappers.ipynb => multiple_wrappers.ipynb} (98%) rename docs/source/jupyter/{ontology-interface.ipynb => ontology_interface.ipynb} (97%) rename docs/source/jupyter/{quantum-espresso.ipynb => quantum_espresso.ipynb} (100%) rename Dockerfile => local_build.Dockerfile (88%) diff --git a/README.md b/README.md index a744291..110a72a 100644 --- a/README.md +++ b/README.md @@ -15,7 +15,7 @@ This can be done by using docker or installing the development environment direc #### Docker First, build the Docker image by running the following command: ```shell -$ docker build -t simphony-docs . +$ docker build -f local_build.Dockerfile -t simphony-docs . ``` Then, start the program by running: diff --git a/docs/source/index.md b/docs/source/index.md index 392301e..8ebb209 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -22,7 +22,7 @@ Here you can browse though the general documentation of SimPhoNy. motivation.md getting_started.md installation.md - jupyter/cuds-api.ipynb + jupyter/cuds_api.ipynb jupyter/sessions_and_vars.ipynb detailed_design.md utils.md @@ -35,15 +35,15 @@ Here you can browse though the general documentation of SimPhoNy. ontologies_included.md yaml.md owl.md - jupyter/ontology-interface.ipynb + jupyter/ontology_interface.ipynb .. toctree:: :caption: Wrappers - jupyter/multiple-wrappers.ipynb + jupyter/multiple_wrappers.ipynb jupyter/simlammps.ipynb - jupyter/quantum-espresso.ipynb + jupyter/quantum_espresso.ipynb wrapper_development.md jupyter/wrapper_development.ipynb diff --git a/docs/source/jupyter/cuds-api.ipynb b/docs/source/jupyter/cuds_api.ipynb similarity index 98% rename from docs/source/jupyter/cuds-api.ipynb rename to docs/source/jupyter/cuds_api.ipynb index cec182a..2d81732 100644 --- a/docs/source/jupyter/cuds-api.ipynb +++ b/docs/source/jupyter/cuds_api.ipynb @@ -6,7 +6,13 @@ "source": [ "# Tutorial: CUDS API\n", "\n", - "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example." + "
\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fwrapper_development.ipynb \"Click to run the tutorial yourself!\")\n", + " \n", + "
\n", + "\n", + "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example.\n" ] }, { @@ -603,28 +609,7 @@ ] } ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.2" - }, - "nteract": { - "version": "0.28.0" - } - }, + "metadata": {}, "nbformat": 4, "nbformat_minor": 4 -} +} \ No newline at end of file diff --git a/docs/source/jupyter/multiple-wrappers.ipynb b/docs/source/jupyter/multiple_wrappers.ipynb similarity index 98% rename from docs/source/jupyter/multiple-wrappers.ipynb rename to docs/source/jupyter/multiple_wrappers.ipynb index 881309a..40ae201 100644 --- a/docs/source/jupyter/multiple-wrappers.ipynb +++ b/docs/source/jupyter/multiple_wrappers.ipynb @@ -353,17 +353,7 @@ "source": [] } ], - "metadata": { - "kernelspec": { - "name": "python3", - "display_name": "Python 3.7.5 64-bit", - "metadata": { - "interpreter": { - "hash": "6b8ae71b8e061ba9b211c188436d81117d4fa8435b658f808f738c6c9c6d5c29" - } - } - } - }, + "metadata": {}, "nbformat": 4, "nbformat_minor": 2 } \ No newline at end of file diff --git a/docs/source/jupyter/ontology-interface.ipynb b/docs/source/jupyter/ontology_interface.ipynb similarity index 97% rename from docs/source/jupyter/ontology-interface.ipynb rename to docs/source/jupyter/ontology_interface.ipynb index e3845ed..14277d1 100644 --- a/docs/source/jupyter/ontology-interface.ipynb +++ b/docs/source/jupyter/ontology_interface.ipynb @@ -6,6 +6,13 @@ "source": [ "# Tutorial: Ontology Interface\n", "\n", + "
\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fwrapper_development.ipynb \"Click to run the tutorial yourself!\")\n", + " \n", + "
\n", + "\n", + "\n", "This tutorial introduces the interface to the installed ontologies. The code presented is based on [this example](#). If you want to create your own ontology please refer to [this guide](../yaml.md)." ] }, @@ -396,17 +403,7 @@ "source": [] } ], - "metadata": { - "kernelspec": { - "name": "python3", - "display_name": "Python 3.7.5 64-bit", - "metadata": { - "interpreter": { - "hash": "6b8ae71b8e061ba9b211c188436d81117d4fa8435b658f808f738c6c9c6d5c29" - } - } - } - }, + "metadata": {}, "nbformat": 4, "nbformat_minor": 2 } \ No newline at end of file diff --git a/docs/source/jupyter/quantum-espresso.ipynb b/docs/source/jupyter/quantum_espresso.ipynb similarity index 100% rename from docs/source/jupyter/quantum-espresso.ipynb rename to docs/source/jupyter/quantum_espresso.ipynb diff --git a/docs/source/jupyter/sessions_and_vars.ipynb b/docs/source/jupyter/sessions_and_vars.ipynb index f7b42eb..ce4ee97 100644 --- a/docs/source/jupyter/sessions_and_vars.ipynb +++ b/docs/source/jupyter/sessions_and_vars.ipynb @@ -5,7 +5,7 @@ "metadata": {}, "source": [ "# Tutorial: Sessions and variables\n", - "In this tutorial we will explain how objects and the variables assigned to them behave with different sessions.\n", + "In this tutorial we will explain how objects and the variables assigned to them behave with different sessions. This tutorial is not available on binder since `wrapper_x` and `wrapper_y` are fictional implementations for educational purposes.\n", "\n", "## Background\n", "Some use cases of OSP-core, like coupling and linking, require interaction between multiple sessions. Even using just one wrapper usually means working with the default CoreSession initially, and then the wrapper session.\n", diff --git a/docs/source/jupyter/simlammps.ipynb b/docs/source/jupyter/simlammps.ipynb index f99dcf4..70441b8 100644 --- a/docs/source/jupyter/simlammps.ipynb +++ b/docs/source/jupyter/simlammps.ipynb @@ -296,27 +296,7 @@ "source": [] } ], - "metadata": { - "language_info": { - "name": "python", - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "version": "3.7.5-final" - }, - "orig_nbformat": 2, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "npconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": 3, - "kernelspec": { - "name": "python37564bitvenvvenvbd0fd6573f5f4e40af04d1a32ae4ddbe", - "display_name": "Python 3.7.5 64-bit ('venv': venv)" - } - }, + "metadata": {}, "nbformat": 4, "nbformat_minor": 2 } \ No newline at end of file diff --git a/docs/source/jupyter/wrapper_development.ipynb b/docs/source/jupyter/wrapper_development.ipynb index 53460c3..b4dbe53 100644 --- a/docs/source/jupyter/wrapper_development.ipynb +++ b/docs/source/jupyter/wrapper_development.ipynb @@ -5,6 +5,14 @@ "metadata": {}, "source": [ "# Tutorial: Simple Wrapper development\n", + "\n", + "
\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fwrapper_development.ipynb \"Click to run the tutorial yourself!\")\n", + " \n", + "
\n", + "\n", + "\n", "In this tutorial we will implement a very simple simulation wrapper.\n", "It can be used to understand which methods need to be implemented, and how.\n", "\n", @@ -19,6 +27,17 @@ "Remember that once you have OSP-core installed and the ontology file locally, you can simply run `pico install `" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# You can download and install the ontology by running this cell\n", + "!curl -s https://raw.githubusercontent.com/simphony/wrapper-development/master/osp/wrappers/simple_simulation/simple_ontology.ontology.yml -o simple_ontology.ontology.yml\n", + "!pico install simple_ontology.ontology.yml" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -116,7 +135,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -391,27 +410,7 @@ "source": [] } ], - "metadata": { - "language_info": { - "name": "python", - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "version": "3.7.5-final" - }, - "orig_nbformat": 2, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "npconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": 3, - "kernelspec": { - "name": "python37564bitvenvvenvbd0fd6573f5f4e40af04d1a32ae4ddbe", - "display_name": "Python 3.7.5 64-bit ('venv': venv)" - } - }, + "metadata": {}, "nbformat": 4, "nbformat_minor": 2 } \ No newline at end of file diff --git a/Dockerfile b/local_build.Dockerfile similarity index 88% rename from Dockerfile rename to local_build.Dockerfile index 462cf2f..4e03cc7 100644 --- a/Dockerfile +++ b/local_build.Dockerfile @@ -15,7 +15,7 @@ RUN pip install -r requirements.txt CMD sphinx-autobuild --host 0.0.0.0 docs/source docs/build/html # Build: -# $ docker build -t simphony-docs . +# $ docker build -f local_build.Dockerfile -t simphony-docs . # Run: # $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs From 80a105f8ede6b66616b5f9834b0832889ec0506d Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 7 Apr 2021 20:45:13 +0200 Subject: [PATCH 28/53] Add panels --- docs/source/about.md | 12 +++++++++ docs/source/conf.py | 3 ++- docs/source/index.md | 61 ++++++++++++++++++++++++++++++++++++-------- requirements.txt | 1 + 4 files changed, 65 insertions(+), 12 deletions(-) diff --git a/docs/source/about.md b/docs/source/about.md index 2ca62e5..19ed38a 100644 --- a/docs/source/about.md +++ b/docs/source/about.md @@ -12,6 +12,18 @@ In particular, this guide will try to expose the main concepts and components. All the tutorials in this documentation are Jupyter notebooks that can be downloaded by clicking on the "Edit on Github" button on the top right of the page. +# Compatibility matrix + +```eval_rst + ============= ========== + SimPhoNy docs OSP-core + ============= ========== + 2.3.x 3.4.0-beta + 2.2.x 3.3.5-beta + 2.1.x 3.3.0-beta + ============= ========== +``` + # Terminology These are some of the terms used in the following sections: 1. `API`: Application Programming Interface. A set of functions that allow the interaction with an application or system. diff --git a/docs/source/conf.py b/docs/source/conf.py index d6522b6..1ab4242 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,7 +27,8 @@ 'nbsphinx', # Jupyter 'IPython.sphinxext.ipython_console_highlighting', # Jupyter - Syntax highlight workaround 'sphinx.ext.autosectionlabel', # Auto-generate section labels. - 'sphinx-jsonschema' # Generate JSON schema for serialized CUDS + 'sphinx-jsonschema', # Generate JSON schema for serialized CUDS + 'sphinx_panels' # A sphinx extension for creating panels in a grid layout or as drop-downs ] master_doc = 'index' diff --git a/docs/source/index.md b/docs/source/index.md index 7866d52..8b25cb4 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,19 +1,58 @@ # Welcome to SimPhoNy docs! -Here you can browse through the general documentation of SimPhoNy. -**Compatibility matrix** +Here you can browse through the general documentation of SimPhoNy. ```eval_rst - ============= ========== - SimPhoNy docs OSP-core - ============= ========== - 2.3.x 3.4.0-beta - 2.2.x 3.3.5-beta - 2.1.x 3.3.0-beta - ============= ========== -``` -```eval_rst +.. panels:: + :body: text-center + + --- + **Getting Started** + + Overview, installation, and basic functionalities + + .. link-button:: about + :text: To the getting started guides + :classes: btn-outline-primary stretched-link + + --- + + **Working with Ontologies** + + s + + .. link-button:: api_ref + :text: To the development + :classes: btn-outline-primary stretched-link + --- + + **Wrapper Development** + + A deeper look into OSP-core for developing SimPhoNy wrappers + + .. link-button:: api_ref + :text: To wrapper development + :classes: btn-outline-primary stretched-link + --- + + **API Reference** + + Python API of CUDS, the *Session* classes, and other utilities + + .. link-button:: api_ref + :text: To the API reference + :classes: btn-outline-primary stretched-link + + --- + + **Tutorials** + + Walk-through tutorials on top of Jupyter Notebook + + .. link-button:: ./jupyter/ontology-interface.ipynb + :text: Ontology Interface + :classes: btn-outline-primary stretched-link .. toctree:: :caption: Introduction :maxdepth: 2 diff --git a/requirements.txt b/requirements.txt index 728f551..5c1819a 100644 --- a/requirements.txt +++ b/requirements.txt @@ -9,3 +9,4 @@ ipython jupyter sphinx-jsonschema sphinx-autobuild +sphinx-panels From 0ae0288c1ee2f3dd06234f41e056c795cd3d1186 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 7 Apr 2021 22:47:30 +0200 Subject: [PATCH 29/53] Rearrange sections --- docs/source/contact.md | 14 ++++- docs/source/index.md | 73 ++++++++++++++++++--------- docs/source/json.md | 16 ------ docs/source/{about.md => overview.md} | 14 +---- docs/source/utils.md | 14 +++++ 5 files changed, 76 insertions(+), 55 deletions(-) delete mode 100644 docs/source/json.md rename docs/source/{about.md => overview.md} (93%) diff --git a/docs/source/contact.md b/docs/source/contact.md index 4293900..d6763a4 100644 --- a/docs/source/contact.md +++ b/docs/source/contact.md @@ -5,4 +5,16 @@ create an issue in [here](https://github.com/simphony/docs/issues). Any other questions, issues or comments can be directed to [Pablo de Andres](mailto:pablo.de.andres@iwm.fraunhofer.de), [Matthias Urban](mailto:matthias.urban@iwm.fraunhofer.de) and [Yoav Nahshon](mailto:yoav.nahshon@iwm.fraunhofer.de) -from the Materials Data Science and Informatics team, Fraunhofer IWM. \ No newline at end of file +from the Materials Data Science and Informatics team, Fraunhofer IWM. + +```eval_rst +.. rubric:: Compatibility matrix + +============= ========== +SimPhoNy docs OSP-core +============= ========== +2.3.x 3.4.0-beta +2.2.x 3.3.5-beta +2.1.x 3.3.0-beta +============= ========== +``` \ No newline at end of file diff --git a/docs/source/index.md b/docs/source/index.md index 8b25cb4..5405845 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -10,28 +10,37 @@ Here you can browse through the general documentation of SimPhoNy. --- **Getting Started** - Overview, installation, and basic functionalities + Overview and main concepts, and installation guide - .. link-button:: about + .. link-button:: overview.html :text: To the getting started guides :classes: btn-outline-primary stretched-link + --- + **Usage Guide** + + Core functionalities, wrappers and more advanced features + + .. link-button:: jupyter/cuds-api.ipynb + :text: To usage guide + :classes: btn-outline-primary stretched-link + --- **Working with Ontologies** - s + Ontology overview, included ontologies, YAML ontologies and ontology querying - .. link-button:: api_ref - :text: To the development + .. link-button:: ontology_intro.html + :text: To the ontology guides :classes: btn-outline-primary stretched-link --- **Wrapper Development** - A deeper look into OSP-core for developing SimPhoNy wrappers + A deeper look into OSP-core for the purpose of development of SimPhoNy wrappers - .. link-button:: api_ref + .. link-button:: wrapper_development.html :text: To wrapper development :classes: btn-outline-primary stretched-link --- @@ -40,34 +49,45 @@ Here you can browse through the general documentation of SimPhoNy. Python API of CUDS, the *Session* classes, and other utilities - .. link-button:: api_ref + .. link-button:: api_ref.html :text: To the API reference :classes: btn-outline-primary stretched-link - + --- + **Additional Information** - **Tutorials** + License, acknowledgements, data protection, contact info and more. - Walk-through tutorials on top of Jupyter Notebook - - .. link-button:: ./jupyter/ontology-interface.ipynb - :text: Ontology Interface + .. link-button:: contribute.html + :text: To more information :classes: btn-outline-primary stretched-link + .. toctree:: - :caption: Introduction + :hidden: + :caption: Getting Started :maxdepth: 2 - about.md + overview.md motivation.md general_architecture.md installation.md + +.. toctree:: + :hidden: + :caption: Usage Guide + :maxdepth: 2 + jupyter/cuds-api.ipynb jupyter/sessions_and_vars.ipynb detailed_design.md utils.md + jupyter/multiple-wrappers.ipynb + jupyter/simlammps.ipynb + jupyter/quantum-espresso.ipynb .. toctree:: - :caption: Ontology + :hidden: + :caption: Working with Ontologies :maxdepth: 2 ontology_intro.md @@ -76,24 +96,27 @@ Here you can browse through the general documentation of SimPhoNy. owl.md jupyter/ontology-interface.ipynb - .. toctree:: - :caption: Wrappers + :hidden: + :caption: Wrapper Development + :maxdepth: 2 - jupyter/multiple-wrappers.ipynb - jupyter/simlammps.ipynb - jupyter/quantum-espresso.ipynb wrapper_development.md jupyter/wrapper_development.ipynb +.. toctree:: + :hidden: + :caption: API Reference + :maxdepth: 2 + + api_ref.md .. toctree:: - :caption: Additional + :hidden: + :caption: Additional Info :maxdepth: 2 contribute.md - api_ref.md - json.md links.md license.md Data protection diff --git a/docs/source/json.md b/docs/source/json.md deleted file mode 100644 index 2f0095e..0000000 --- a/docs/source/json.md +++ /dev/null @@ -1,16 +0,0 @@ - - -# Serialization JSON schema of CUDS objects - -When you serialize a CUDS object using the -[`serialize()` method in the utils module](api_ref.html#osp.core.utils.general.serialize), -you will get a json document as a result. -The method will traverse the hierarchical datastructure -using Depth First Traversal. -Therefore, its result is a json array composed of several flat CUDS objects. - -This array can later be deserialized using the opposite -[`deserialize`](api_ref.html#osp.core.utils.general.deserialize). - -The serialization is done via [JSON-LD](https://json-ld.org/), -with the schema used for the [OSP API in Marketplace](https://gitlab.cc-asp.fraunhofer.de/MarketPlace/osp-api). diff --git a/docs/source/about.md b/docs/source/overview.md similarity index 93% rename from docs/source/about.md rename to docs/source/overview.md index 19ed38a..ab1c6f7 100644 --- a/docs/source/about.md +++ b/docs/source/overview.md @@ -1,4 +1,4 @@ -# About +# Overview SimPhoNy is an ontology-based framework that promotes and enables interoperability between any 3rd-party software tool. Its [core functionality](https://github.com/simphony/osp-core) is an open-source python project. @@ -12,18 +12,6 @@ In particular, this guide will try to expose the main concepts and components. All the tutorials in this documentation are Jupyter notebooks that can be downloaded by clicking on the "Edit on Github" button on the top right of the page. -# Compatibility matrix - -```eval_rst - ============= ========== - SimPhoNy docs OSP-core - ============= ========== - 2.3.x 3.4.0-beta - 2.2.x 3.3.5-beta - 2.1.x 3.3.0-beta - ============= ========== -``` - # Terminology These are some of the terms used in the following sections: 1. `API`: Application Programming Interface. A set of functions that allow the interaction with an application or system. diff --git a/docs/source/utils.md b/docs/source/utils.md index 8466c1a..7cb3a00 100644 --- a/docs/source/utils.md +++ b/docs/source/utils.md @@ -258,3 +258,17 @@ _Examples:_ root=city_cuds, rel=city.hasInhabitant) ``` +## Serialization JSON schema of CUDS objects + +When you serialize a CUDS object using the +[`serialize()` method in the utils module](api_ref.html#osp.core.utils.general.serialize), +you will get a json document as a result. +The method will traverse the hierarchical datastructure +using Depth First Traversal. +Therefore, its result is a json array composed of several flat CUDS objects. + +This array can later be deserialized using the opposite +[`deserialize`](api_ref.html#osp.core.utils.general.deserialize). + +The serialization is done via [JSON-LD](https://json-ld.org/), +with the schema used for the [OSP API in Marketplace](https://gitlab.cc-asp.fraunhofer.de/MarketPlace/osp-api). From 2d9f30ca8fb9714125b35dbf5507c6e36db1b548 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Wed, 7 Apr 2021 23:19:16 +0200 Subject: [PATCH 30/53] Changes in text --- docs/source/index.md | 2 +- docs/source/jupyter/cuds-api.ipynb | 6 ++++-- docs/source/overview.md | 16 ++++------------ 3 files changed, 9 insertions(+), 15 deletions(-) diff --git a/docs/source/index.md b/docs/source/index.md index 5405845..592bc5b 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,6 +1,6 @@ # Welcome to SimPhoNy docs! -Here you can browse through the general documentation of SimPhoNy. +SimPhoNy is an ontology-based open-source Python-framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. ```eval_rst diff --git a/docs/source/jupyter/cuds-api.ipynb b/docs/source/jupyter/cuds-api.ipynb index cec182a..8332172 100644 --- a/docs/source/jupyter/cuds-api.ipynb +++ b/docs/source/jupyter/cuds-api.ipynb @@ -6,7 +6,9 @@ "source": [ "# Tutorial: CUDS API\n", "\n", - "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example." + "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example.\n", + "\n", + "Note that that this tutorial, as all others in this documentation, are Jupyter notebooks that can be downloaded by clicking on the \"Edit on Github\" button on the top right of the page." ] }, { @@ -627,4 +629,4 @@ }, "nbformat": 4, "nbformat_minor": 4 -} +} \ No newline at end of file diff --git a/docs/source/overview.md b/docs/source/overview.md index ab1c6f7..28b9499 100644 --- a/docs/source/overview.md +++ b/docs/source/overview.md @@ -1,19 +1,11 @@ # Overview -SimPhoNy is an ontology-based framework that promotes and enables interoperability between any 3rd-party software tool. -Its [core functionality](https://github.com/simphony/osp-core) is an open-source python project. -The name ‘SimPhoNy’ stems from the SimPhoNy EU-project in which it was originally developed -(See more details [here](https://www.simphony-project.eu/)). -One of SimPhoNy’s main tasks is to convert *opaque* data, meaning data whose semantics are hidden, to *transparent* data, that is data whose semantics is understood and easily accessible. - -This project aims to clarify the purpose and usage of the SimPhoNy platform through simple, short examples. -In particular, this guide will try to expose the main concepts and components. - -All the tutorials in this documentation are Jupyter notebooks that can be downloaded -by clicking on the "Edit on Github" button on the top right of the page. +One of SimPhoNy’s main tasks is to convert *opaque* data, whose semantics are hidden from an external user to the system, to *transparent* data, whose semantics is understood and easily accessible by means of a common language, specified by an ontology. # Terminology -These are some of the terms used in the following sections: +The name ‘SimPhoNy’ stems from the SimPhoNy EU-project in which it was originally developed (see more details [here](https://www.simphony-project.eu/)). + +Here are some additional terms that are used throughout the documentation: 1. `API`: Application Programming Interface. A set of functions that allow the interaction with an application or system. 1. `OSP`: Open Simulation Platform. A set of common standards and related tools that form the basic environment on top of which compatible and compliant simulation workflows can be developed and run. From ce6d3d1c3a177db396ce9c251c6f79f2c8f710ea Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Thu, 8 Apr 2021 01:09:16 +0200 Subject: [PATCH 31/53] Relocate compatibility table --- docs/source/contact.md | 14 +------------- docs/source/index.md | 9 ++++----- docs/source/links.md | 21 ++++++++++++++++++++- 3 files changed, 25 insertions(+), 19 deletions(-) diff --git a/docs/source/contact.md b/docs/source/contact.md index d6763a4..94ab947 100644 --- a/docs/source/contact.md +++ b/docs/source/contact.md @@ -3,18 +3,6 @@ If you see something wrong, missing, or in need of clarification, you can direct create an issue in [here](https://github.com/simphony/docs/issues). Any other questions, issues or comments can be directed to [Pablo de Andres](mailto:pablo.de.andres@iwm.fraunhofer.de), -[Matthias Urban](mailto:matthias.urban@iwm.fraunhofer.de) and +[Jose Manuel Dominguez](mailto:jose.manuel.dominguez@iwm.fraunhofer.de) and [Yoav Nahshon](mailto:yoav.nahshon@iwm.fraunhofer.de) from the Materials Data Science and Informatics team, Fraunhofer IWM. - -```eval_rst -.. rubric:: Compatibility matrix - -============= ========== -SimPhoNy docs OSP-core -============= ========== -2.3.x 3.4.0-beta -2.2.x 3.3.5-beta -2.1.x 3.3.0-beta -============= ========== -``` \ No newline at end of file diff --git a/docs/source/index.md b/docs/source/index.md index 592bc5b..a88c893 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -10,7 +10,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena --- **Getting Started** - Overview and main concepts, and installation guide + Overview, main concepts, and installation guide .. link-button:: overview.html :text: To the getting started guides @@ -19,7 +19,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena --- **Usage Guide** - Core functionalities, wrappers and more advanced features + Core functionalities, wrappers and advanced utilities .. link-button:: jupyter/cuds-api.ipynb :text: To usage guide @@ -38,7 +38,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena **Wrapper Development** - A deeper look into OSP-core for the purpose of development of SimPhoNy wrappers + A deep dive into the wrapper mechanism for developing new wrappers .. link-button:: wrapper_development.html :text: To wrapper development @@ -56,7 +56,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena --- **Additional Information** - License, acknowledgements, data protection, contact info and more. + License, acknowledgements, data protection, contact info and more .. link-button:: contribute.html :text: To more information @@ -122,5 +122,4 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena Data protection Imprint contact.md - ``` diff --git a/docs/source/links.md b/docs/source/links.md index b38a1d1..333c48e 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -27,4 +27,23 @@ SimDOME Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814492 INTERSECT Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814487 ReaxPRO Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814416 =========== ============ =========================== =============== -``` \ No newline at end of file +``` + + +# Compatibility table +The following table describes the compatibilities between of SimPhoNy docs and OSP-core. + +```eval_rst + +.. table:: + :align: center + :widths: auto + + ============= ========== + SimPhoNy docs OSP-core + ============= ========== + 2.3.x 3.4.0-beta + 2.2.x 3.3.5-beta + 2.1.x 3.3.0-beta + ============= ========== +``` From e5f0b083f991652c5e6f6bf356d6f87f60b9def5 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Thu, 8 Apr 2021 01:10:18 +0200 Subject: [PATCH 32/53] Change title --- docs/source/index.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/index.md b/docs/source/index.md index a88c893..5aada09 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,4 +1,4 @@ -# Welcome to SimPhoNy docs! +# Welcome to the SimPhoNy docs! SimPhoNy is an ontology-based open-source Python-framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. From a3031b6c687f056ec0602800aec81d8a125bc57e Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Thu, 8 Apr 2021 01:14:22 +0200 Subject: [PATCH 33/53] Rename motivation section --- docs/source/{motivation.md => fundamentals.md} | 2 +- docs/source/index.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) rename docs/source/{motivation.md => fundamentals.md} (99%) diff --git a/docs/source/motivation.md b/docs/source/fundamentals.md similarity index 99% rename from docs/source/motivation.md rename to docs/source/fundamentals.md index 72e2c72..fce19ce 100644 --- a/docs/source/motivation.md +++ b/docs/source/fundamentals.md @@ -1,4 +1,4 @@ -## Motivation +## Fundamental concepts In this section, we will present some of the main concepts SimPhoNy was created to tackle. ### Operability There is a multitude of tools and programs out there, all with their own formats and protocols. diff --git a/docs/source/index.md b/docs/source/index.md index 5aada09..81ee990 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -68,7 +68,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena :maxdepth: 2 overview.md - motivation.md + fundamentals.md general_architecture.md installation.md From 5f159168793ae016443dff245d603bb4c4450d84 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Thu, 8 Apr 2021 01:17:44 +0200 Subject: [PATCH 34/53] Rephrase --- docs/source/fundamentals.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/fundamentals.md b/docs/source/fundamentals.md index fce19ce..15fee8f 100644 --- a/docs/source/fundamentals.md +++ b/docs/source/fundamentals.md @@ -1,5 +1,5 @@ ## Fundamental concepts -In this section, we will present some of the main concepts SimPhoNy was created to tackle. +In this section we will present some of the main concepts behind SimPhoNy. ### Operability There is a multitude of tools and programs out there, all with their own formats and protocols. From 9514a5f1a2acc3bdde99134af14466bca919046e Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Thu, 8 Apr 2021 08:29:53 +0200 Subject: [PATCH 35/53] Update title --- docs/source/conf.py | 2 +- docs/source/contact.md | 2 +- setup.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/conf.py b/docs/source/conf.py index 1ab4242..3f076ed 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -12,7 +12,7 @@ # -- Project information ----------------------------------------------------- project = 'SimPhoNy' # Version is given in setuptools -copyright = '2020, Materials Data Science and Informatics team at Fraunhofer IWM' +copyright = '2021, Materials Data Science and Informatics Team at Fraunhofer IWM' author = 'Materials Data Science and Informatics team at Fraunhofer IWM' # -- General configuration --------------------------------------------------- diff --git a/docs/source/contact.md b/docs/source/contact.md index 94ab947..3003224 100644 --- a/docs/source/contact.md +++ b/docs/source/contact.md @@ -5,4 +5,4 @@ create an issue in [here](https://github.com/simphony/docs/issues). Any other questions, issues or comments can be directed to [Pablo de Andres](mailto:pablo.de.andres@iwm.fraunhofer.de), [Jose Manuel Dominguez](mailto:jose.manuel.dominguez@iwm.fraunhofer.de) and [Yoav Nahshon](mailto:yoav.nahshon@iwm.fraunhofer.de) -from the Materials Data Science and Informatics team, Fraunhofer IWM. +from the Materials Data Science and Informatics Team, Fraunhofer IWM. diff --git a/setup.py b/setup.py index 15b1583..dc5168d 100644 --- a/setup.py +++ b/setup.py @@ -18,7 +18,7 @@ def generate_pdf(self): setup( name=NAME, version=VERSION, - author='Materials Data Science and Informatics team at Fraunhofer IWM', + author='Materials Data Science and Informatics Team at Fraunhofer IWM', description='The SimPhoNy documentation', keywords='simphony, documentation, sphinx, Fraunhofer IWM', long_description=README_TEXT, From 504aa9dbdb1d68b907e96529c6abfd8b1e326917 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Thu, 8 Apr 2021 16:47:29 +0200 Subject: [PATCH 36/53] No documentation for keyword 'format' (#116) * Create draft PR for #67 * Add description for the `format` keyword when installing OWL ontologies * Add the default file format Co-authored-by: harrytodorov Co-authored-by: Haralambi Todorov --- docs/source/owl.md | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/docs/source/owl.md b/docs/source/owl.md index f203926..8faf366 100644 --- a/docs/source/owl.md +++ b/docs/source/owl.md @@ -6,6 +6,7 @@ to the following one: ```yaml identifier: emmo ontology_file: https://raw.githubusercontent.com/emmo-repo/EMMO/master/emmo-inferred.owl +format: turtle reference_by_label: True namespaces: mereotopology: http://emmo.info/emmo/top/mereotopology @@ -39,8 +40,13 @@ that contains multiple namespaces. Will be used for uninstallation: `pico uninst **ontology_file**: Path to the inferred owl ontology. That means you should have executed a reasoner on your ontology, e.g. by using the `Export inferred axioms` functionality of [Protégé](https://protege.stanford.edu/). -We support all the formats that [RDFLib](https://rdflib.readthedocs.io/) supports: -RDF/XML, N3, NTriples, N-Quads, Turtle, TriX, RDFa and Microdata. + +**format**: File format of the ontology file to be parsed. We support all the +formats that +[RDFLib](https://rdflib.readthedocs.io/en/stable/plugin_parsers.html) supports: +XML (`xml`, default), RDF/XML (`rdf+xml`), N3 (`n3`), NTriples (`nt`), +N-Quads (`nquads`), Turtle (`turtle`), TriX (`trix`), +RDFa (`rdfa`, `rdfa1.0`, `rdfa1.1`) and Microdata (`mdata`). **reference_by_label** (default False): Whether the label should be used or the IRI suffix to reference entity from within OSP-core. In case of EMMO it is true, because IRI suffixes are not From b03eca5e353f3457df19bd89c668c35dc2cf94b1 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Fri, 9 Apr 2021 11:01:27 +0200 Subject: [PATCH 37/53] Reference for Ontology API (#108) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Added API reference for the ontology interface. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/api_ref.md | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/docs/source/api_ref.md b/docs/source/api_ref.md index 61e4f1f..687a2cd 100644 --- a/docs/source/api_ref.md +++ b/docs/source/api_ref.md @@ -8,6 +8,38 @@ This document is for developers of OSP-core, it contains the API functions :show-inheritance: ``` +## Ontology interface +```eval_rst +.. autoclass:: osp.core.ontology.namespace.OntologyNamespace + :members: + :special-members: __getattr__, __getitem__, __contains__, __iter__, __eq__ + :show-inheritance: + +.. autoclass:: osp.core.ontology.entity.OntologyEntity + :members: + :show-inheritance: + +.. autoclass:: osp.core.ontology.oclass.OntologyClass + :members: + :show-inheritance: + +.. autoclass:: osp.core.ontology.oclass_restriction.Restriction + :members: + :show-inheritance: + +.. autoclass:: osp.core.ontology.oclass_composition.Composition + :members: + :show-inheritance: + +.. autoclass:: osp.core.ontology.relationship.OntologyRelationship + :members: + :show-inheritance: + +.. autoclass:: osp.core.ontology.attribute.OntologyAttribute + :members: + :show-inheritance: +``` + ## Registry class ```eval_rst .. autoclass:: osp.core.session.registry.Registry From d77fcf5b91c71dc2d7da244c94cf19a4302b058a Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Fri, 9 Apr 2021 11:16:56 +0200 Subject: [PATCH 38/53] Add installation folder of ontologies: ./osp_ontologies (#118) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Add information on the ontology installation location. * Code review changes. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/utils.md | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/docs/source/utils.md b/docs/source/utils.md index 8466c1a..2bc28ca 100644 --- a/docs/source/utils.md +++ b/docs/source/utils.md @@ -72,6 +72,16 @@ INFO [osp.core.ontology.parser]: Loaded 205 ontology triples in total INFO [osp.core.ontology.installation]: Uninstallation successful ``` +### Ontology installation folder + +The installed ontologies are stored in the directory `~/.osp-ontologies` by +default. On Windows, `~` usually refers to the path +`C:\Users\`. + +The installation directory can be changed by setting the +environment variable `OSP_ONTOLOGIES_DIR`. Such action would move it to +`$OSP_ONTOLOGIES_DIR/.osp-ontologies`. + ### Conflicts with other "pico" installations Some Operating Systems might have a pre-existing tool called _pico_. In most cases, the previous commands should work, but if any problem arises, From 58a223dd52b77301cd095b32179cb278795c8370 Mon Sep 17 00:00:00 2001 From: Yoav Nahshon Date: Fri, 9 Apr 2021 15:53:48 +0200 Subject: [PATCH 39/53] Fix phrasing --- docs/source/index.md | 8 ++++---- docs/source/overview.md | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/docs/source/index.md b/docs/source/index.md index 81ee990..190ca05 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,6 +1,6 @@ # Welcome to the SimPhoNy docs! -SimPhoNy is an ontology-based open-source Python-framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. +SimPhoNy is an ontology-based open-source Python framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. ```eval_rst @@ -22,7 +22,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena Core functionalities, wrappers and advanced utilities .. link-button:: jupyter/cuds-api.ipynb - :text: To usage guide + :text: To the usage guides :classes: btn-outline-primary stretched-link --- @@ -41,7 +41,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena A deep dive into the wrapper mechanism for developing new wrappers .. link-button:: wrapper_development.html - :text: To wrapper development + :text: To the wrapper development guides :classes: btn-outline-primary stretched-link --- @@ -59,7 +59,7 @@ SimPhoNy is an ontology-based open-source Python-framework that promotes and ena License, acknowledgements, data protection, contact info and more .. link-button:: contribute.html - :text: To more information + :text: To get more information :classes: btn-outline-primary stretched-link .. toctree:: diff --git a/docs/source/overview.md b/docs/source/overview.md index 28b9499..2a28cb4 100644 --- a/docs/source/overview.md +++ b/docs/source/overview.md @@ -1,6 +1,6 @@ # Overview -One of SimPhoNy’s main tasks is to convert *opaque* data, whose semantics are hidden from an external user to the system, to *transparent* data, whose semantics is understood and easily accessible by means of a common language, specified by an ontology. +One of SimPhoNy’s main tasks is to convert *opaque* data, whose semantics are hidden from an external user to the system, to *transparent* data, whose semantics are understood and easily accessible by means of a common language, specified by an ontology. # Terminology The name ‘SimPhoNy’ stems from the SimPhoNy EU-project in which it was originally developed (see more details [here](https://www.simphony-project.eu/)). From 25eb995ec712aa0f7262f9a302af33c8a745e3f5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= <43052541+kysrpex@users.noreply.github.com> Date: Fri, 9 Apr 2021 16:42:49 +0200 Subject: [PATCH 40/53] Reorganize API reference (#109) * Modified a few words and moved the registry section under sessions. Authored-by: kysrpex --- docs/source/api_ref.md | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/docs/source/api_ref.md b/docs/source/api_ref.md index 687a2cd..f56de50 100644 --- a/docs/source/api_ref.md +++ b/docs/source/api_ref.md @@ -1,7 +1,7 @@ # API Reference -This document is for developers of OSP-core, it contains the API functions +This document is for developers and/or advanced users of OSP-core, it contains all API details. -## Cuds class +## CUDS ```eval_rst .. autoclass:: osp.core.cuds.Cuds :members: @@ -40,14 +40,7 @@ This document is for developers of OSP-core, it contains the API functions :show-inheritance: ``` -## Registry class -```eval_rst -.. autoclass:: osp.core.session.registry.Registry - :members: - :show-inheritance: -``` - -## Session classes +## Sessions ```eval_rst .. autoclass:: osp.core.session.session.Session :members: @@ -74,7 +67,14 @@ This document is for developers of OSP-core, it contains the API functions :show-inheritance: ``` -## utils +## Registry +```eval_rst +.. autoclass:: osp.core.session.registry.Registry + :members: + :show-inheritance: +``` + +## Utilities ```eval_rst .. autoclass:: osp.core.utils.cuds2dot.Cuds2dot :members: From b0fdbcb341d93843eba6be5e1bf85f3beb88f8c5 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Fri, 9 Apr 2021 16:58:51 +0200 Subject: [PATCH 41/53] Separate the user's documentation from the developer's documentation (#114) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Changed ordering and categories of sections. * Moved session inheritance scheme to wrapper development section. * Code review suggestions. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/general_architecture.md | 77 +------------------------ docs/source/index.md | 2 +- docs/source/wrapper_development.md | 88 +++++++++++++++++++++++++++++ 3 files changed, 92 insertions(+), 75 deletions(-) diff --git a/docs/source/general_architecture.md b/docs/source/general_architecture.md index e3ffd9a..e411e2b 100644 --- a/docs/source/general_architecture.md +++ b/docs/source/general_architecture.md @@ -202,81 +202,10 @@ other_entity = another_namespace.SomeOtherEntity() ``` ### Sessions -The sessions are the interoperability classes that connect to where the data is stored. -In the case of wrappers, they take care of keeping consistency between the backends (e.g. databases) and the internal registry. +The [sessions](./detailed_design.md#session) are the interoperability classes that connect to where the data is stored. +[In the case of wrappers](./wrapper_development.md#coding), they take care of keeping consistency between the backends (e.g. databases) and the internal registry. -When you add an object to a wrapper, a copy of the object is created in the registry belonging to the session of the wrapper. - -To simplify the understanding and development of session classes, we have created a hierarchy: - -```eval_rst -.. uml:: - :caption: Simplified session inheritance scheme - :align: center - - rectangle "OSP-core" as OSP { - abstract class Session { - } - - class CoreSession implements Session { - } - - abstract class WrapperSession extends Session { - } - - class TransportSession implements WrapperSession { - } - - abstract class DbWrapperSession extends WrapperSession { - commit() - } - - abstract class SqlWrapperSession extends DbWrapperSession { - } - - abstract class SimWrapperSession extends WrapperSession { - run() - } - } - - rectangle "Sqlite wrapper" as sqlite { - class SqliteWrapperSession implements SqlWrapperSession { - } - } - - rectangle "SqlAlchemy wrapper" as sqlalchemy { - class SqlAlchemyWrapperSession implements SqlWrapperSession { - } - } - - rectangle "Simlammps wrapper" as simlammps { - class SimlammpsSession implements SimWrapperSession { - } - } - - ' ----------------------- - ' -------- NOTES -------- - ' ----------------------- - note as OSP.note_core - The CoreSession is the default - shared session for all Python objects - end note - OSP.note_core .. CoreSession - - note as note_db - The db changes are persisted via - cuds_object.session.commit() - end note - note_db .. DbWrapperSession - - note as OSP.note_sim - The simulation is run by calling - cuds_object.session.run() - end note - OSP.note_sim .. SimWrapperSession -``` - -As you can see, CoreSession is the default one used when instantiating a new object in your workspace. +The `CoreSession` is the default one used when instantiating a new object in your workspace. When you add an object to a wrapper, a copy of the object is created in the registry belonging to the session of the wrapper. ## Wrappers Like we have mentioned in previous sections, wrappers allow the user to interact diff --git a/docs/source/index.md b/docs/source/index.md index daa35cb..2b8880b 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -79,7 +79,6 @@ SimPhoNy is an ontology-based open-source Python framework that promotes and ena jupyter/cuds-api.ipynb jupyter/sessions_and_vars.ipynb - detailed_design.md utils.md jupyter/multiple-wrappers.ipynb jupyter/simlammps.ipynb @@ -117,6 +116,7 @@ SimPhoNy is an ontology-based open-source Python framework that promotes and ena :maxdepth: 2 contribute.md + detailed_design.md links.md license.md Data protection diff --git a/docs/source/wrapper_development.md b/docs/source/wrapper_development.md index 1c421bf..945a159 100644 --- a/docs/source/wrapper_development.md +++ b/docs/source/wrapper_development.md @@ -96,6 +96,94 @@ This allows us to group and clearly define which components should and which one - [Syntactic layer](./detailed_design.md#syntactic-layer): If none is available, one must be developed. +To facilitate the creation of the session class on the interoperability layer, +there are several session abstract base classes that you can make your session +inherit from, which already include some additional generic functions common to a few +typical applications: databases, triplestores and simulation engines. + +On the diagram below, you may observe a simplified session inheritance scheme +for OSP-core. As a wrapper developer, you will most probably want to inherit +from one of following abstract classes: `WrapperSession`, `DbWrapperSession`, +`TripleStoreWrapperSession`, `SqlWrapperSession`, or `SimWrapperSession`. +Your new wrapper session would be located of the OSP-core box, +together among other wrapper sessions like the Simlammps, Sqlite or SqlAlchemy +sessions. + +```eval_rst +.. uml:: + :caption: Simplified session inheritance scheme + :align: center + + rectangle "OSP-core" as OSP { + abstract class Session { + } + + class CoreSession implements Session { + } + + abstract class WrapperSession extends Session { + } + + class TransportSession implements WrapperSession { + } + + abstract class DbWrapperSession extends WrapperSession { + commit() + } + + abstract class TripleStoreWrapperSession extends DbWrapperSession { + } + + abstract class SqlWrapperSession extends TripleStoreWrapperSession { + } + + abstract class SimWrapperSession extends WrapperSession { + run() + } + } + + rectangle "Sqlite wrapper" as sqlite { + class SqliteWrapperSession implements SqlWrapperSession { + } + } + + rectangle "SqlAlchemy wrapper" as sqlalchemy { + class SqlAlchemyWrapperSession implements SqlWrapperSession { + } + } + + rectangle "Your wrapper" as yourwrapper { + class YourSession{ + } + } + + rectangle "Simlammps wrapper" as simlammps { + class SimlammpsSession implements SimWrapperSession { + } + } + + ' ----------------------- + ' -------- NOTES -------- + ' ----------------------- + note as OSP.note_core + The CoreSession is the default + shared session for all Python objects + end note + OSP.note_core .. CoreSession + + note as note_db + The db changes are persisted via + cuds_object.session.commit() + end note + note_db .. DbWrapperSession + + note as OSP.note_sim + The simulation is run by calling + cuds_object.session.run() + end note + OSP.note_sim .. SimWrapperSession +``` + ## Engine installation Most engines will require some sort of compilation or installation before being able to use them through Python. From 0b9e0859d758fe7b9c3d86af589acd345807a684 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 08:18:00 +0200 Subject: [PATCH 42/53] Check whether new projects should be added to the acknowledgements. (#123) * Add projects. Authored-by: yoavnash Authored-by: Yoav Nahshon --- docs/source/links.md | 24 ++++++++++++++---------- 1 file changed, 14 insertions(+), 10 deletions(-) diff --git a/docs/source/links.md b/docs/source/links.md index 333c48e..2cbf31c 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -17,16 +17,20 @@ Technologies used: SimPhoNy OSP-core and wrappers development is supported by the following Grants: ```eval_rst -=========== ============ =========================== =============== -Project Funded by Call Grant Agreement -=========== ============ =========================== =============== -SimPhoNy FP7 NMP-2013-1.4-1 604005 -MarketPlace Horizon 2020 H2020-NMBP-TO-IND-2016-2017 760173 -FORCE Horizon 2020 H2020-NMBP-TO-IND-2016-2017 721027 -SimDOME Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814492 -INTERSECT Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814487 -ReaxPRO Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814416 -=========== ============ =========================== =============== +============= ============ =============================== ================== +Project Programme Call ID Grant Agreement ID +============= ============ =============================== ================== +SimPhoNy FP7 NMP-2013-1.4-1 604005 +MarketPlace Horizon 2020 H2020-NMBP-TO-IND-2016-2017 760173 +FORCE Horizon 2020 H2020-NMBP-TO-IND-2016-2017 721027 +SimDOME Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814492 +OYSTER Horizon 2020 H2020-NMBP-2017-two-stage 760827 +INTERSECT Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814487 +ReaxPRO Horizon 2020 H2020-NMBP-TO-IND-2018-2020 814416 +APACHE Horizon 2020 H2020-NMBP-ST-IND-2018 814496 +NanoMECommons Horizon 2020 H2020-NMBP-TO-IND-2020-twostage 952869 +OntoTRANS Horizon 2020 H2020-NMBP-TO-IND-2019 862136 +============= ============ =============================== ================== ``` From 1ef44794877347c3706583f1f01381dc608034c1 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 08:32:00 +0200 Subject: [PATCH 43/53] Unfold API reference section (#130) * Hide title from ToC. Authored-by: yoavnash Authored-by: Yoav Nahshon --- docs/source/api_ref.md | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/docs/source/api_ref.md b/docs/source/api_ref.md index f56de50..6fb951f 100644 --- a/docs/source/api_ref.md +++ b/docs/source/api_ref.md @@ -1,4 +1,9 @@ -# API Reference +```eval_rst +.. raw:: html + +

API Reference

+ +``` This document is for developers and/or advanced users of OSP-core, it contains all API details. ## CUDS From 45a1c23c3ab47fa01e384b006c94e80753b24a3c Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 08:35:38 +0200 Subject: [PATCH 44/53] Set requirements.txt versions (#132) * Fix versions and remove json schema. * Add -it flag to run command. Authored-by: pablo-de-andres Authored-by: dea --- docs/source/conf.py | 27 +++++++++++---------------- local_build.Dockerfile | 2 +- requirements.txt | 21 ++++++++++----------- 3 files changed, 22 insertions(+), 28 deletions(-) diff --git a/docs/source/conf.py b/docs/source/conf.py index 3f076ed..2bbab9b 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -12,23 +12,23 @@ # -- Project information ----------------------------------------------------- project = 'SimPhoNy' # Version is given in setuptools -copyright = '2021, Materials Data Science and Informatics Team at Fraunhofer IWM' +copyright = ('2021, Materials Data Science and ' + 'Informatics Team at Fraunhofer IWM') author = 'Materials Data Science and Informatics team at Fraunhofer IWM' # -- General configuration --------------------------------------------------- extensions = [ - 'recommonmark', # md + 'recommonmark', # markdown source support 'sphinx.ext.autodoc', # API ref - 'sphinx.ext.napoleon', # API ref Google and NumPy style - 'sphinx.ext.viewcode', # API link to source + 'sphinx.ext.napoleon', # API ref Google and NumPy style + 'sphinx.ext.viewcode', # API link to source 'sphinx.ext.graphviz', # Graphviz 'sphinxcontrib.plantuml', # PlantUml 'sphinx_copybutton', # Copy button for codeblocks 'nbsphinx', # Jupyter - 'IPython.sphinxext.ipython_console_highlighting', # Jupyter - Syntax highlight workaround + 'IPython.sphinxext.ipython_console_highlighting', # nb syntax highlight 'sphinx.ext.autosectionlabel', # Auto-generate section labels. - 'sphinx-jsonschema', # Generate JSON schema for serialized CUDS - 'sphinx_panels' # A sphinx extension for creating panels in a grid layout or as drop-downs + 'sphinx_panels' # Create panels in a grid layout or as drop-downs ] master_doc = 'index' @@ -36,14 +36,11 @@ plantuml = 'java -jar lib/plantuml.jar' plantuml_output_format = 'svg_img' -templates_path = ['_templates'] - # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This pattern also affects html_static_path and html_extra_path. exclude_patterns = ['**.ipynb_checkpoints'] - # -- Options for HTML output ------------------------------------------------- html_theme = 'sphinx_rtd_theme' @@ -56,14 +53,12 @@ latex_documents = [('index', 'SimPhoNy_docs.tex', 'SimPhoNy documentation', - 'Materials Data Science and Informatics team at Fraunhofer IWM', + ('Materials Data Science and ' + 'Informatics team at Fraunhofer IWM'), "manual", - "false", - ),] + "false",)] latex_logo = '_static/img/simphony_logo_dark.png' -latex_elements = { 'figure_align': 'H', - } - +latex_elements = {'figure_align': 'H'} def setup(app): diff --git a/local_build.Dockerfile b/local_build.Dockerfile index 4e03cc7..baf0e63 100644 --- a/local_build.Dockerfile +++ b/local_build.Dockerfile @@ -18,4 +18,4 @@ CMD sphinx-autobuild --host 0.0.0.0 docs/source docs/build/html # $ docker build -f local_build.Dockerfile -t simphony-docs . # Run: -# $ docker run --rm -v $PWD:/app -p 8000:8000 simphony-docs +# $ docker run -it --rm -v $PWD:/app -p 8000:8000 simphony-docs diff --git a/requirements.txt b/requirements.txt index 5c1819a..285a2ad 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,12 +1,11 @@ git+https://github.com/simphony/osp-core.git#egg=osp-core -sphinx -recommonmark -sphinx_rtd_theme -sphinxcontrib-plantuml -nbsphinx -sphinx-copybutton -ipython -jupyter -sphinx-jsonschema -sphinx-autobuild -sphinx-panels +sphinx==3.5.3 +recommonmark==0.7.1 +sphinx_rtd_theme==0.5.2 +sphinxcontrib-plantuml==0.20.1 +nbsphinx==0.8.2 +sphinx-copybutton==0.3.1 +ipython==7.22.0 +jupyter==1.0.0 +sphinx-autobuild==2021.3.14 +sphinx-panels==0.5.2 From 0da4ae81def393508248b38782487ecf719a210a Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 08:47:37 +0200 Subject: [PATCH 45/53] =?UTF-8?q?Wrong=20link=20in=20the=20binder=E2=80=99?= =?UTF-8?q?s=20badge=20(#129)?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Fix link * Fix binder link on ontology_interface.ipynb. * Fix link to CUDS API tutorial on landing page. Authored-by: yoavnash Authored-by: Yoav Nahshon Co-authored-by: José Manuel Domínguez --- docs/source/index.md | 8 ++++---- docs/source/jupyter/cuds_api.ipynb | 4 ++-- docs/source/jupyter/ontology_interface.ipynb | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/docs/source/index.md b/docs/source/index.md index 2b8880b..5ecd546 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -21,7 +21,7 @@ SimPhoNy is an ontology-based open-source Python framework that promotes and ena Core functionalities, wrappers and advanced utilities - .. link-button:: jupyter/cuds-api.ipynb + .. link-button:: jupyter/cuds_api.ipynb :text: To the usage guides :classes: btn-outline-primary stretched-link @@ -77,12 +77,12 @@ SimPhoNy is an ontology-based open-source Python framework that promotes and ena :caption: Usage Guide :maxdepth: 2 - jupyter/cuds-api.ipynb + jupyter/cuds_api.ipynb jupyter/sessions_and_vars.ipynb utils.md - jupyter/multiple-wrappers.ipynb + jupyter/multiple_wrappers.ipynb jupyter/simlammps.ipynb - jupyter/quantum-espresso.ipynb + jupyter/quantum_espresso.ipynb .. toctree:: :hidden: diff --git a/docs/source/jupyter/cuds_api.ipynb b/docs/source/jupyter/cuds_api.ipynb index b7fe914..f568d7d 100644 --- a/docs/source/jupyter/cuds_api.ipynb +++ b/docs/source/jupyter/cuds_api.ipynb @@ -8,11 +8,11 @@ "\n", "
\n", "\n", - "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fwrapper_development.ipynb \"Click to run the tutorial yourself!\")\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fcuds_api.ipynb \"Click to run the tutorial yourself!\")\n", " \n", "
\n", "\n", - "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example.\n" + "This tutorial introduces the CUDS API. The code given here is based on [this](https://github.com/simphony/osp-core/blob/master/examples/api_example.py) example.\n", "\n", "Note that that this tutorial, as all others in this documentation, are Jupyter notebooks that can be downloaded by clicking on the \"Edit on Github\" button on the top right of the page." ] diff --git a/docs/source/jupyter/ontology_interface.ipynb b/docs/source/jupyter/ontology_interface.ipynb index 14277d1..6647b0c 100644 --- a/docs/source/jupyter/ontology_interface.ipynb +++ b/docs/source/jupyter/ontology_interface.ipynb @@ -8,7 +8,7 @@ "\n", "
\n", "\n", - "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fwrapper_development.ipynb \"Click to run the tutorial yourself!\")\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/simphony/docs/master?filepath=docs%2Fsource%2Fjupyter%2Fontology_interface.ipynb \"Click to run the tutorial yourself!\")\n", " \n", "
\n", "\n", From f8b5b54fbd1e4d39a21259632cbd66ce8fde03fc Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 11:33:19 +0200 Subject: [PATCH 46/53] Document all methods and properties of OntologyEntity and its subclasses (#107) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Updated the ontology interface tutorial. * Fixed ontology installation cell output. * Code review changes. Authored-by: kysrpex Authored-by: José Manuel Domínguez --- docs/source/jupyter/ontology_interface.ipynb | 696 ++++++++++++++++--- 1 file changed, 605 insertions(+), 91 deletions(-) diff --git a/docs/source/jupyter/ontology_interface.ipynb b/docs/source/jupyter/ontology_interface.ipynb index 6647b0c..f340343 100644 --- a/docs/source/jupyter/ontology_interface.ipynb +++ b/docs/source/jupyter/ontology_interface.ipynb @@ -13,7 +13,7 @@ "\n", "\n", "\n", - "This tutorial introduces the interface to the installed ontologies. The code presented is based on [this example](#). If you want to create your own ontology please refer to [this guide](../yaml.md)." + "This tutorial introduces the interface to the installed ontologies. The code presented is based on [this example](https://github.com/simphony/osp-core/blob/master/examples/ontology_example.py)." ] }, { @@ -27,14 +27,18 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "In the previous tutorial we have discussed the CUDS API. CUDS objects correspond to ontology individuals. In this tutorial we present the API of all other entities: ontology classes, relationships and attributes. These are defined in an ontology file in [YAML](../yaml.md) or [OWL](../owl.md) format. With the presented API you can access the entities and navigate within an ontology." + "In an ontological framework, ontology entities are used as a knowledge representation form. Those can be further categorized in two groups: ontology individuals ([assertional knowledge](https://en.wikipedia.org/wiki/Abox)), and ontology classes, relationships and attributes ([terminological knowledge](https://en.wikipedia.org/wiki/Tbox)).\n", + "\n", + "In a [previous tutorial](./cuds-api.html), we have discussed how to work with CUDS objects, which represent ontology individuals. In this tutorial, we present the API of all the other entities instead: ontology classes, relationships and attributes. These are defined in an ontology installation file in [YAML](../yaml.md) or [OWL](../owl.md) format. The presented API enables you to access the entities and navigate within an ontology." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Preliminaries" + "In this tutorial, we will work both with the `city` namespace, the example namespace from OSP-core, and the `math` namespace from the [European Materials & Modelling Ontology (EMMO) ontology](https://github.com/emmo-repo/EMMO), for which an installation file is also provided with OSP-core.\n", + "\n", + "Please install the ontologies running the commands below if you have not installed them yet." ] }, { @@ -45,29 +49,52 @@ }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "INFO 2020-12-02 13:53:47,242 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\n", - "INFO 2020-12-02 13:53:47,288 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /mnt/c/Users/dea/Documents/Projects/simphony/osp-core/osp/core/ontology/docs/city.ontology.yml\n", - "INFO 2020-12-02 13:53:47,357 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\n", - "INFO 2020-12-02 13:53:47,358 [osp.core.ontology.parser]: Loaded 403 ontology triples in total\n", - "INFO 2020-12-02 13:53:47,397 [osp.core.ontology.installation]: Installation successful\n" + "INFO 2021-03-31 16:16:53,174 [osp.core.ontology.installation]: Will install the following namespaces: ['city']\n", + "INFO 2021-03-31 16:16:53,187 [osp.core.ontology.yml.yml_parser]: Parsing YAML ontology file /home/jose/.local/lib/python3.9/site-packages/osp/core/ontology/docs/city.ontology.yml\n", + "INFO 2021-03-31 16:16:53,209 [osp.core.ontology.yml.yml_parser]: You can now use `from osp.core.namespaces import city`.\n", + "INFO 2021-03-31 16:16:53,209 [osp.core.ontology.parser]: Loaded 202 ontology triples in total\n", + "INFO 2021-03-31 16:16:53,223 [osp.core.ontology.installation]: Installation successful\n", + "INFO 2021-03-31 16:16:53,753 [osp.core.ontology.installation]: Will install the following namespaces: ['emmo']\n", + "INFO 2021-03-31 16:16:53,756 [osp.core.ontology.parser]: Parsing /home/jose/.local/lib/python3.9/site-packages/osp/core/ontology/docs/emmo.yml\n", + "INFO 2021-03-31 16:16:53,756 [osp.core.ontology.parser]: Downloading https://raw.githubusercontent.com/emmo-repo/emmo-repo.github.io/master/versions/1.0.0-alpha2/emmo-inferred.owl\n", + "INFO 2021-03-31 16:16:54,299 [osp.core.ontology.parser]: Parsing /tmp/tmpvqey417g-emmo\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import mereotopology`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import physical`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import top`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import semiotics`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import perceptual`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import reductionistic`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import holistic`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import physicalistic`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import math`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import properties`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import materials`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import metrology`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import models`.\n", + "INFO 2021-03-31 16:16:54,897 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import manufacturing`.\n", + "INFO 2021-03-31 16:16:54,898 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import isq`.\n", + "INFO 2021-03-31 16:16:54,898 [osp.core.ontology.parser]: You can now use `from osp.core.namespaces import siunits`.\n", + "INFO 2021-03-31 16:16:54,901 [osp.core.ontology.parser]: Loaded 4664 ontology triples in total\n", + "INFO 2021-03-31 16:16:55,083 [osp.core.ontology.installation]: Installation successful\n" ] } ], "source": [ - "# Install the ontology\n", - "!pico install city" + "# Install the ontologies\n", + "!pico install city\n", + "!pico install emmo" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Accessing entities\n", + "## Accessing entities: the namespace object\n", "\n", - "First, we want to acces the entities in the ontology. For that, we need to know the installed ontology namespaces. The namespace is stated at the top of the ontology YAML files:\n", + "To acces ontology entitites, we first need to know the aliases of the installed ontology namespaces. In each ontology [YAML installation file](../yaml.md), the namespace(s) that it contains is(are) stated at the top of the file. For example, at the top of the [city ontology installation file](https://github.com/simphony/osp-core/blob/master/osp/core/ontology/docs/city.ontology.yml) you may find:\n", "\n", "```yaml\n", "---\n", @@ -79,7 +106,7 @@ " ...\n", "```\n", "\n", - "Alternatively you can use pico to see the installed namespaces:" + "Alternatively, you can use [pico ontology installation tool](https://simphony.readthedocs.io/en/latest/utils.html#pico-installs-cuds-ontologies) to see the installed namespaces:" ] }, { @@ -90,10 +117,38 @@ }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "Packages:\n\t- simlammps_ontology\n\t- city\nNamespaces:\n\t- xml\n\t- rdf\n\t- rdfs\n\t- xsd\n\t- cuba\n\t- ns1\n\t- owl\n\t- simlammps_ontology\n\t- city\n" + "Packages:\n", + "\t- city\n", + "\t- emmo\n", + "Namespaces:\n", + "\t- xml\n", + "\t- rdf\n", + "\t- rdfs\n", + "\t- xsd\n", + "\t- cuba\n", + "\t- isq\n", + "\t- ns1\n", + "\t- ns2\n", + "\t- owl\n", + "\t- city\n", + "\t- mereotopology\n", + "\t- physical\n", + "\t- top\n", + "\t- semiotics\n", + "\t- perceptual\n", + "\t- reductionistic\n", + "\t- holistic\n", + "\t- physicalistic\n", + "\t- math\n", + "\t- properties\n", + "\t- materials\n", + "\t- metrology\n", + "\t- models\n", + "\t- manufacturing\n", + "\t- siunits\n" ] } ], @@ -105,7 +160,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Knowing the name of the namespace, we can import it in python. With the namespace python object we can access the entities within the namespace:" + "Once we know the name of the namespace that we want to use, we import it in python. For this tutorial, we are importing the namespaces `city` and `math`. Through those imported namespace python objects, the entities within the namespaces can be accessed:" ] }, { @@ -114,101 +169,415 @@ "metadata": { "tags": [] }, + "outputs": [], + "source": [ + "from osp.core.namespaces import city\n", + "from osp.core.namespaces import math" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "There are several ways to access an ontology entity in OSP-core, which are summarized by the following list and will be demonstrated shortly after.\n", + "\n", + "- By **suffix**. For example, for the namespace `city`, whose [IRI](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) is `http://www.osp-core.com/city#`, fetching by the suffix `Citizen` would return the ontology entity with IRI `http://www.osp-core.com/city#Citizen`.\n", + "\n", + "- By **label**. Fetchs the entity by the label that has been assigned to it using either the `rdfs:label` or `skos:prefLabel` predicates.\n", + "\n", + "- By **IRI**. The full [IRI](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of an ontology entity is provided in order to fetch it.\n", + "\n", + "- By **string**. Using a string, for example `\"city.LivingBeing\"`. This is only useful in some special cases." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The **most convenient way** to access an ontology entity is using the **dot notation** in python. For example, `city.Citizen`. This method is a shorthand for fetching by suffix or label: \n", + "\n", + "- When the keyword `reference_by_label` is set to `True` (enabled) in the [ontology YAML installation file](../owl.md), the dot notation is a shorthand for fetching by label. This keyword is **enabled** in the `math` namespace.\n", + "\n", + "- When the keyword `reference_by_label` is set to `False` (disabled) or not set, the dot notation is a shorthand for fetching by suffix instead. This keyword is **disabled** in the `city` namespace." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Accessing an ontology entity by suffix**\n", + "\n", + "Let's fetch the Citizen class, whose IRI is `http://www.osp-core.com/city#Citizen`." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The keyword, `reference_by_label` is set to `False`, so one can just use the dot notation. " + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, "outputs": [ { - "output_type": "stream", - "name": "stdout", - "text": [ - "\nYou can use the namespace to access its entities\ncity.LivingBeing\n\nYou can also use index notation. For owl ontologies, this queries the entities by rdf.label.It returns a list of all entities with the same label\nTrue\n\nYou can access the namespace of an entity\nFalse\n" - ] + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ - "from osp.core.namespaces import city\n", - "\n", - "print(\"\\nYou can use the namespace to access its entities\")\n", - "print(city.LivingBeing)\n", + "city.Citizen" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Another alternative is using the `get_from_suffix` method from the namespace object. This is useful when the suffix contains characters that Python does not accept as property names, such as spaces or dashes." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "city.get_from_suffix('Citizen')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Note that the suffix is case sensitive, and therefore the following would produce an error." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "#city.citizen # -> Fails." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Accessing an ontology entity by label**\n", "\n", - "print(\"\\nYou can also use index notation. \"\n", - " \"For owl ontologies, this queries the entities by rdf.label.\"\n", - " \"It returns a list of all entities with the same label\")\n", - "print(city.LivingBeing == city[\"LivingBeing\"][0])\n", + "Let's fetch the Integer class, whose IRI is `http://emmo.info/emmo/middle/math#EMMO_f8bd64d5_5d3e_4ad4_a46e_c30714fecb7f`." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The keyword `reference_by_label` is set to `True`, so we just use the dot notation." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "math.Integer" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Another alternative is using the square bracket notation on the namespace object. This is useful when the suffix contains characters that Python does not accept as property names, such as spaces or dashes." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "math['Integer']" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Fetching by label is NOT case sensitive when using the dot notation, but it is when using square brackets, so the following behavior is expected." + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "#math['integer'] # -> Fails.\n", + "math.integer # -> Works." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Accessing an ontology entity by IRI**\n", "\n", - "print(\"\\nYou can access the namespace of an entity\")\n", - "print(city is city.LivingBeing.namespace)\n" + "This is only possible using the `get_from_iri` method from the namespace object. For example, let's fetch the Integer entity again." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "math.get_from_iri('http://emmo.info/emmo/middle/math#EMMO_f8bd64d5_5d3e_4ad4_a46e_c30714fecb7f')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Accessing super- and subclasses\n", + "**Access entities using a string**\n", "\n", - "Using the properties `superclasses` and `subclasses` it is easy to navigate the ontology. Direct superclasses and subclasses can also be accessed:" + "Sometimes you only have a string refering to an entity. Using the `get_entity` function you can get the corresponding python object easily:" ] }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 11, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can access the superclasses and the subclasses\n{, }\n{, , }\n\nYou can access the direct superclasses and subclasses\n{}\n{}\n\nYou can access a description of the entities\nA being that lives\n\nYou can test if one entity is a subclass / superclass of another\nTrue\nTrue\n" + "\n", + "You can get an entity with a string\n", + "city.LivingBeing\n", + "True\n" ] } ], "source": [ - "print(\"\\nYou can access the superclasses and the subclasses\")\n", - "print(city.LivingBeing.superclasses)\n", - "print(city.LivingBeing.subclasses)\n", - "\n", - "print(\"\\nYou can access the direct superclasses and subclasses\")\n", - "print(city.LivingBeing.direct_superclasses)\n", - "print(city.LivingBeing.direct_subclasses)\n", - "\n", - "print(\"\\nYou can access a description of the entities\")\n", - "print(city.LivingBeing.description)\n", + "from osp.core.namespaces import get_entity # noqa: E402\n", "\n", - "print(\"\\nYou can test if one entity is a subclass / superclass of another\")\n", - "print(city.Person.is_subclass_of(city.LivingBeing))\n", - "print(city.LivingBeing.is_superclass_of(city.Person))" + "print(\"\\nYou can get an entity with a string\")\n", + "print(get_entity(\"city.LivingBeing\"))\n", + "print(get_entity(\"city.LivingBeing\") == city.LivingBeing)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Accessing an entity's name, IRI and namespace" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Each ontology entity has an associated name which can be accessed using the `name` property. " + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "'LivingBeing'" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "city.LivingBeing.name" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The IRI of an entity might be accessed using the `iri` property." + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "rdflib.term.URIRef('http://emmo.info/emmo/middle/math#EMMO_18d180e4_5e3e_42f7_820c_e08951223486')" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "math.Real.iri" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Access entities using a string\n", + "In addition, it is possible to get the namespace object to which the entity belongs using the `namespace` property." + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "math.Equation.namespace" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Accessing super- and subclasses\n", "\n", - "Sometimes you only have a string refering to an entity. Using the `get_entity` function you can get the corresponding python object easily:" + "Using the properties `superclasses` and `subclasses` it is easy to navigate the ontology. Direct superclasses and subclasses can also be accessed:" ] }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 15, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can get an entity with a string\ncity.LivingBeing\nTrue\n" + "\n", + "You can access the superclasses and the subclasses\n", + "{, }\n", + "{, , }\n", + "\n", + "You can access the direct superclasses and subclasses\n", + "{}\n", + "{}\n", + "\n", + "You can access a description of the entities\n", + "A being that lives\n", + "\n", + "You can test if one entity is a subclass / superclass of another\n", + "True\n", + "True\n" ] } ], "source": [ - "from osp.core.namespaces import get_entity # noqa: E402\n", + "print(\"\\nYou can access the superclasses and the subclasses\")\n", + "print(city.LivingBeing.superclasses)\n", + "print(city.LivingBeing.subclasses)\n", "\n", - "print(\"\\nYou can get an entity with a string\")\n", - "print(get_entity(\"city.LivingBeing\"))\n", - "print(get_entity(\"city.LivingBeing\") == city.LivingBeing)" + "print(\"\\nYou can access the direct superclasses and subclasses\")\n", + "print(city.LivingBeing.direct_superclasses)\n", + "print(city.LivingBeing.direct_subclasses)\n", + "\n", + "print(\"\\nYou can access a description of the entities\")\n", + "print(city.LivingBeing.description)\n", + "\n", + "print(\"\\nYou can test if one entity is a subclass / superclass of another\")\n", + "print(city.Person.is_subclass_of(city.LivingBeing))\n", + "print(city.LivingBeing.is_superclass_of(city.Person))" ] }, { @@ -217,21 +586,32 @@ "source": [ "## Testing the type of the entities\n", "\n", - "In the OSP-core YAML ontology files three types of entities can be defined: classes, relationships and attributes. Relationships are subclasses of CUBA.RELATIONSHIP and attributes are subclasses of CUBA.ATTRIBUTE. There are different Python objects for the different entity types. You can use both to check which type of entity you are dealing with:" + "In the ontology, three types of entities can be defined: classes, relationships and attributes. OSP-core has its own vocabulary, the [CUBA namespace](../yaml.html#the-cuba-namespace), which describes, among other things, such entity types. Relationships are subclasses of `CUBA.RELATIONSHIP` and attributes are subclasses of `CUBA.ATTRIBUTE`. There are different Python objects for the different entity types. You can use both to check which type of entity you are dealing with:" ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 16, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can test if an entity is a class\nTrue\nTrue\n\nYou can test if an entity is a relationship\nTrue\nTrue\n\nYou can test if an entity is a attribute\nTrue\nTrue\n" + "\n", + "You can test if an entity is a class\n", + "True\n", + "True\n", + "\n", + "You can test if an entity is a relationship\n", + "True\n", + "True\n", + "\n", + "You can test if an entity is a attribute\n", + "True\n", + "True\n" ] } ], @@ -272,16 +652,22 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 17, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can get the attributes of an ontology class and their defaults\n{: (rdflib.term.Literal('John Smith'), False, None), : (rdflib.term.Literal('25', datatype=rdflib.term.URIRef('http://www.w3.org/2001/XMLSchema#integer')), False, None)}\n\nYou can get the non-inherited attributes and their defaults\n{}\n{: (rdflib.term.Literal('John Smith'), False, None), : (rdflib.term.Literal('25', datatype=rdflib.term.URIRef('http://www.w3.org/2001/XMLSchema#integer')), False, None)}\n" + "\n", + "You can get the attributes of an ontology class and their defaults\n", + "{: (rdflib.term.Literal('John Smith'), False, None), : (rdflib.term.Literal('25', datatype=rdflib.term.URIRef('http://www.w3.org/2001/XMLSchema#integer')), False, None)}\n", + "\n", + "You can get the non-inherited attributes and their defaults\n", + "{}\n", + "{: (rdflib.term.Literal('John Smith'), False, None), : (rdflib.term.Literal('25', datatype=rdflib.term.URIRef('http://www.w3.org/2001/XMLSchema#integer')), False, None)}\n" ] } ], @@ -294,27 +680,128 @@ "print(city.LivingBeing.own_attributes)" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "In addition, OSP-core has special support for the `owl:Restriction` and `owl:Composition` classes of the [Web Ontology Language (OWL)](https://en.wikipedia.org/wiki/Web_Ontology_Language) (check the [OWL ontology specification](https://www.w3.org/TR/owl2-syntax/) for more details). Such OWL classes are represented by the python classes `Restriction` and `Composition`. See [operations specific to ontology axioms](./ontology-interface.html#Operations-specific-to-ontology-axioms) for more information.\n", + "\n", + "For example, in the city ontology, the citizens have a restriction on the name and age attributes: a citizen must have exactly one name and one age. These axioms can be accessed using the `axioms` property, which returns both the restriction and compositions affecting the class." + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "('city.name QUANTIFIER.EXACTLY 1', 'city.age QUANTIFIER.EXACTLY 1')" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "tuple(str(x) for x in city.Citizen.axioms)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Operations specific to ontology axioms" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For restrictions, the quantifier, the target, the restriction type and the relationship/attribute (depending on whether it is a restriction of the relationship type or attribute type) may be accessed." + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "city.name QUANTIFIER.EXACTLY 1\n", + "QUANTIFIER.EXACTLY\n", + "1\n", + "RTYPE.ATTRIBUTE_RESTRICTION\n", + "city.name\n" + ] + } + ], + "source": [ + "restriction = city.Citizen.axioms[0]\n", + "print(restriction)\n", + "print(restriction.quantifier)\n", + "print(restriction.target)\n", + "print(restriction.rtype)\n", + "print(restriction.attribute)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For compositions, both the operator and operands can be accesed." + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(math.Mathematical OPERATOR.AND perceptual.Symbol)\n", + "OPERATOR.AND\n", + "[, ]\n" + ] + } + ], + "source": [ + "from osp.core.ontology.oclass_composition import Composition\n", + "composition = tuple(x for x in math.Integer.axioms if type(x) is Composition)[0]\n", + "print(composition)\n", + "print(composition.operator)\n", + "print(composition.operands)" + ] + }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Operations specific to ontology relationships\n", "\n", - "You can access the inverse, the domain and the range of relationships." + "You can access the inverse of relationships." ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 21, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can get the inverse of a relationship\ncity.INVERSE_OF_hasInhabitant\n" + "\n", + "You can get the inverse of a relationship\n", + "city.INVERSE_OF_hasInhabitant\n" ] } ], @@ -334,22 +821,33 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 22, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", + "output_type": "stream", "text": [ - "\nYou can get the argument name of an attribute. The argument name is used when instantiating CUDS objects\nage\n\nYou can get the datatype of attributes\nhttp://www.w3.org/2001/XMLSchema#integer\n\nYou can use the attribute to convert values to the datatype of the attribute\n10\n" + "\n", + "You can get the argument name of an attribute. The argument name is used as keyword argument when instantiating CUDS objects.\n", + "age\n", + "\n", + "You can get the datatype of attributes\n", + "http://www.w3.org/2001/XMLSchema#integer\n", + "\n", + "You can use the attribute to convert values to the datatype of the attribute\n", + " 10\n", + "\n", + "And likewise to convert values to the python basic type associated with the datatype of the attribute.\n", + " 5\n" ] } ], "source": [ "print(\"\\nYou can get the argument name of an attribute. \"\n", - " \"The argument name is used when instantiating CUDS objects\")\n", + " \"The argument name is used as keyword argument when instantiating CUDS objects.\")\n", "print(city.age.argname)\n", "\n", "print(\"\\nYou can get the datatype of attributes\")\n", @@ -357,53 +855,69 @@ "\n", "print(\"\\nYou can use the attribute to convert values \"\n", " \"to the datatype of the attribute\")\n", - "print(city.age.convert_to_datatype(\"10\"))" + "result = city.age.convert_to_datatype(\"10\")\n", + "print(type(result), result)\n", + "\n", + "print(\"\\nAnd likewise to convert values to the python basic type \"\n", + " \"associated with the datatype of the attribute.\")\n", + "result = city.name.convert_to_basic_type(5)\n", + "print(type(result), result)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Check the API Reference for more details on the methods [_convert_to_datatype_](http://127.0.0.1:8000/api_ref.html#osp.core.ontology.attribute.OntologyAttribute.convert_to_datatype) and [_convert_to_basic_type_](http://127.0.0.1:8000/api_ref.html#osp.core.ontology.attribute.OntologyAttribute.convert_to_basic_type)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## CUDS\n", + "## Creating CUDS using ontology classes\n", "\n", - "You can use ontology classes to create CUDS objects." + "You can call ontology classes to create CUDS objects. To learn more, have a look at the [CUDS API tutorial](./cuds-api.html)." ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 23, "metadata": { "tags": [] }, "outputs": [ { - "output_type": "stream", "name": "stdout", - "text": "\nYou can instantiate CUDS objects using ontology classes\ncity.Citizen: 1714a778-5943-4611-af3a-e3b0cb32693d\nTake a look at api_example.py for a description of the CUDS API\n\nYou can check if a CUDS object is an instace of a ontology class\nTrue\nTrue\n\nYou can get the ontology class of a CUDS object.\ncity.Citizen\n" + "output_type": "stream", + "text": [ + "\n", + "You can instantiate CUDS objects using ontology classes\n", + "city.Citizen: e0947100-9c40-415f-92c8-a86b796dbb01\n", + "\n", + "You can check if a CUDS object is an instance of a ontology class\n", + "True\n", + "True\n", + "\n", + "You can get the ontology class of a CUDS object.\n", + "city.Citizen\n" + ] } ], "source": [ "print(\"\\nYou can instantiate CUDS objects using ontology classes\")\n", "print(city.Citizen(name=\"Test Person\", age=42))\n", - "print(\"Take a look at api_example.py for a description of the CUDS API\")\n", "\n", - "print(\"\\nYou can check if a CUDS object is an instace of a ontology class\")\n", + "print(\"\\nYou can check if a CUDS object is an instance of a ontology class\")\n", "print(city.Citizen(name=\"Test Person\", age=42).is_a(city.Citizen))\n", "print(city.Citizen(name=\"Test Person\", age=42).is_a(city.LivingBeing))\n", "\n", "print(\"\\nYou can get the ontology class of a CUDS object.\")\n", "print(city.Citizen(name=\"Test Person\", age=42).oclass)\n" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": {}, "nbformat": 4, - "nbformat_minor": 2 -} \ No newline at end of file + "nbformat_minor": 4 +} From 56e5e6b76c0b42bf532887d9f1e8e005e80f971b Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 11:35:57 +0200 Subject: [PATCH 47/53] Fundamentals section (#133) Add background on relevant concepts and technologies of SimPhoNy --- docs/source/fundamentals.md | 199 +++++++++++++++++++++++----- docs/source/general_architecture.md | 2 +- docs/source/links.md | 2 + docs/source/ontologies_included.md | 9 +- 4 files changed, 173 insertions(+), 39 deletions(-) diff --git a/docs/source/fundamentals.md b/docs/source/fundamentals.md index 0873598..743826e 100644 --- a/docs/source/fundamentals.md +++ b/docs/source/fundamentals.md @@ -1,13 +1,15 @@ -## Fundamental concepts +# Fundamental concepts In this section we will present some of the main concepts behind SimPhoNy. -### Operability + +## General notions +### Degrees of interoperability There is a multitude of tools and programs out there, all with their own formats and protocols. Every time a user wants to use one of these tools, they must familiarise themselves with the software. Furthermore, if they want to integrate multiple tools in one workflow, the must, in most cases, take care of the conversion on their own. -Based on how tools communicate with other tools, we can define 3 levels of operability: +Based on how tools communicate with other tools, we can define 3 levels: #### Compatibility ```eval_rst @@ -77,16 +79,12 @@ Based on how tools communicate with other tools, we can define 3 levels of opera Here there is no need for all tools to go through the De Facto standard, because there is a format that is known by all of them and enables all components to communicate among themselves. - This final stage could be compared to all parties learning a language like - [Esperanto](https://en.wikipedia.org/wiki/Esperanto). + This final stage could be compared to all parties using an instant translator that can convert + text from one language into any other. Interoperability between software tools is one of the most important objectives of the SimPhoNy framework. - - -### Abstraction and generalisation -Once a certain degree of interoperability has been reached, other interesting concepts and details that arise: -#### Semantic vs. syntactic +### Semantic vs. syntactic We can interpret a word as a specific sequence of characters without caring about the meaning itself. This way, a simulation engine parsing an input file will know that the integer written after the keyword `step` will be used to set the number of iterations the execution loop will run. @@ -98,32 +96,169 @@ Once a certain degree of interoperability has been reached, other interesting co Based on the domain, a person can also list other relevant concepts and relationships (e.g. when thinking of a stair, the `material` or the `width`). - Being able to know the semantic meaning of an instance and hence its connection to other concepts - is one of the principles of SimPhoNy. For that, ontologies play a major role. + Being able to know the semantic meaning of an instance, and hence its connection to other concepts, + is one of the principles of SimPhoNy. For achieving this goal, ontologies play a major role. + +### Ontology +```eval_rst +.. important:: + An ontology is a formal specification of a shared conceptualization. `[Borst, 1997] + `_ . + +``` + +Let's look at the individual components of this definition, starting from the end. + - _Conceptualization_, an ontology will work on the ideas and relationships in an area of interest. + - _Shared_, the ideas and concepts are perceived and agreed by multiple people. + - _Specification_, it will define and describe them in detail, following some predetermined rules and format. + - _Formal_, meaning it will follow a machine readable syntax. + +In a simpler way, an ontology can be seen as the definition of concepts relevant to a given domain, +as well as the relationships between them, in a way that a machine can interpret it. + +For a deeper, more detailed analysis of the definition, refer to [[Guarino, 2009]](http://dx.doi.org/10.1007/978-3-540-92673-3_0). + +Ontologies are more elaborated than taxonomies in that they can include multiple kinds of relationships +(not just parent-child) between complex concepts in big domains. + +#### EMMO +The European Materials Modelling Ontology ([EMMO](https://github.com/emmo-repo/EMMO)) is an ontology developed by the European Materials Modelling Council ([EMMC](https://emmc.info/)). +EMMO's goal is to define a representational system universal for scientists in the field of materials modelling to enable interoperability. + +It has been designed from the bottom up, starting with the concepts of different domains and application fields +and generalising into a middle and top level layers, and it is currently being further +developed in multiple projects of the European Union. + +SimPhoNy is being developed with the intention of being compatible with EMMO, and an easy installation of the +ontology is available (further explained [here](./ontologies_included.md#working-with-emmo)). + +There is also [documentation](https://ontology.pages.fraunhofer.de/documentation/latest/) available for developing an EMMO compliant ontology (requires login). + +### CUDS +CUDS, or Common Universal Data Structure, is the ontology compliant data format of OSP-core: +- **CUDS is an ontology individual**: each CUDS object is an instantiation of a class in the ontology. + If we assume a food ontology that describes classes like pizza or pasta, a CUDS object could represent one specific pizza or pasta dish, that exists in the real world. + Similar to ontology individuals, CUDS objects can be related with other individuals/CUDS by relations defined in the ontology. Like a _pizza_ that 'hasPart' _tomato sauce_ +- **CUDS is API**: To allow users to interact with the ontology individuals and their data, CUDS provide a CRUD API. +- **CUDS is a container**: Depending on the relationship connecting two CUDS objects, a certain instance can be seen as a container of other instances. + We call a relationship that express containment an 'active relationship'. + In the pizza example, 'hasPart' would be an 'active relationship'. If one would like to share the pizza CUDS object with others, one would like to share also the tomato sauce. +- **CUDS is RDF**: Internally a CUDS object is only an interface to an RDF-based triple store that contains the data of all CUDS objects. +- **CUDS is a node in a graph**: : CUDS being individuals in an RDF graph implies that each CUDS object can also be seen as a node in a graph. + This does not conflict with the container perspective, instead we see it as to different views on the data. +## Technologies and frameworks +### RDF +[RDF](https://www.w3.org/RDF/) (Resource Description Framework) is a formal language for describing structured information +used in the Semantic Web. Its first specification was published in 1999 and extended in 2004. + +Knowledge is represented in directed graphs where the nodes are either ontological classes, +instances of those classes or literals and the edges the relationships connecting them. -#### Requirement simplification - Since we know what a user means from the semantic approach, we can use this to automatise and simplify - the setup and initialisation of processes using default settings. +The graph is serialised in the form of triples of the form "subject-predicate-object" +- _Subject_: The IRI of the entity the triple refers to. + Blank nodes have no IRI, but they are outside of the scope of this thesis. +- _Predicate_: IRI of the relationship from subject to object. +- _Object_: Literal or IRI of an entity - For example, a user could decide they want to run a simple simulation with a certain level of detail - (let's say low, medium or high). - This could be translated into a meaningful initial state that might suffice a general situation. +The following is an example of an RDF triple. This example will also be used to show the different serialisation formats of RDF. +For the IRIs, `dbpedia`'s namespace was used. +```eval_rst +.. uml:: + :align: center + :caption: RDF triple sample - For other, more complex use cases, a higher level of customisation will of course still be available. -#### Coupling and linking - In the domain of physics simulations, another interesting use case is coupling and linking. - - For example, a certain engine might be useful for representing structures made up of atomistic particles - (molecular dynamics). + (dbr:J._R._R._Tolkien) as tolkien + (dbr:The_Lord_of_the_Rings) as lotr + lotr -> tolkien : dbo:author +``` - Another software tool could be focussed on representing bodies of fluids (fluid dynamics). - If both tools can communicate (i.e. there exists some interoperability between them), - they could both be run and synced simultaneously to create more complex scenarios. +The most used formats for storing RDF data are: +- [XML](https://www.w3.org/2001/sw/RDFCore/TR/WD-rdf-syntax-grammar-20030117/): + Historically the most common format given the amount of libraries for handling it. + It was released hand in hand with the RDF specification. + Unfortunately, XML is best used with tree-like structures rather than graphs, + which also makes it harder for humans to read. - Here is an example of what that could look like: + The example triple in XML is: + ```xml + + + + + + + + ``` + +- [N3](https://www.w3.org/TeamSubmission/n3/): Notation3 is designed with human readability as a motivator. + The RDF triples are written one per line, with the possibility to define common prefixes + and other directives for simplicity. + + The previous example in N3 would be: + ```turtle + @prefix dbo: . + @prefix dbr: . + dbr:The_Lord_of_the_Rings dbo:author dbr:J._R._R._Tolkien . + ``` + +- [Turtle](https://www.w3.org/TR/turtle/): Based on N3, it strips some of its syntax, making it easier to parse + for machines. + The recurring example would be exactly the same in Turtle as in N3. - +- [N-Triples](https://www.w3.org/TR/n-triples/): N-Triples are even simpler, without any of the syntactic sugar from N3 or Turtle. + The triples are written one per line without prefixes. This makes it a very easy format to parse + but complex to maintain/read by a human. + + The following representation should be in one line (it has been split for readability) + ```xml + + + . + ``` + +- [JSON-LD](https://www.w3.org/TR/json-ld/): uses the commonly accepted web data scheme for serialising RDF triples. + Easier than XML for humans, JSON has standard libraries in practically all programming languages. + + The example in JSON is: + ```json + {"@id": "http://dbpedia.org/resource/The_Lord_of_the_Rings", + "http://dbpedia.org/property/author": + [{"@id": "http://dbpedia.org/resource/J._R._R._Tolkien"}] + } + ``` +SimPhoNy supports all the previous formats (plus a simpler custom YAML) as inputs in the ontology installation. + +#### SPARQL +[SPARQL](https://www.w3.org/TR/sparql11-overview/) (recursively SPARQL Protocol and RDF Query Language) is the most common query language for RDF. +Queries are graph patterns (similar to the triples of Turtle) with variables for the parts of the pattern that make up the result. + +Variables start with the identifier `?` and represent concrete values that will be matched in the query process. +They can appear in multiple locations in the patterns and those present in the +`SELECT` clause will be returned as the query result. + +The query for the author of _The Lord of the Rings_ from our sample triples in SPARQL is: + ```sparql + PREFIX dbo: + PREFIX dbr: + SELECT ?person WHERE { + dbr:The_Lord_of_the_Rings dbo:author ?person . + } + ``` + +The SPARQL query language offers multiple types of result sets and clauses, most of which won't be used for this Master's thesis. +One which should be mentioned is the `FILTER` keyword. +This will limit the result to those that evaluate `true` to the expression inside the brackets. +For instance (omitting the prefix declaration for simplicity): + + ```sparql + SELECT ?character WHERE { + ?character dbp:affiliation dbr:The_Lord_of_the_Rings . + ?character dbo:age ?age . + FILTER(?age >= 100) + } + ``` +The previous query would return the characters from the book series with an age higher or equal to 100. +(Note that while the query is correct, the result is empty, as such information is not stored on DBpedia). - Furthermore, a truly interoperable platform would enable users to store and - access data in databases or other repositories of information. +For a very interesting and comprehensive introduction into RDF and SPARQL, see [[Hitzler, 2009]](http://dx.doi.org/10.1201/9781420090512). diff --git a/docs/source/general_architecture.md b/docs/source/general_architecture.md index e411e2b..d78de8b 100644 --- a/docs/source/general_architecture.md +++ b/docs/source/general_architecture.md @@ -95,7 +95,7 @@ For that, a 3 layer schema is used: The closer to the user, the closer to the ontology concepts. The abstraction is replaced by specificity when you move towards the backend. -For example, the City, Street or Neighborhood classes from the demonstrative [City Ontology](./ontologies_included.html#the-city-ontology) included in OSP-core, as well as the individuals that can be instantiated using them, would be part of the semantic layer. Any wrapper (e.g. the included [SQLite wrapper](https://github.com/simphony/osp-core/tree/master/osp/wrappers/sqlite)), would be part of the interoperability layer. Finally, following the SQLite example, the [sqlite3 library](https://docs.python.org/3/library/sqlite3.html) from python would be part of the syntactic layer. +For example, the City, Street or Neighborhood classes from the demonstrative [City Ontology](./ontologies_included.md#the-city-ontology) included in OSP-core, as well as the individuals that can be instantiated using them, would be part of the semantic layer. Any wrapper (e.g. the included [SQLite wrapper](https://github.com/simphony/osp-core/tree/master/osp/wrappers/sqlite)), would be part of the interoperability layer. Finally, following the SQLite example, the [sqlite3 library](https://docs.python.org/3/library/sqlite3.html) from python would be part of the syntactic layer. For a full explanation on the architecture and design, go to [detailed design](./detailed_design.md). diff --git a/docs/source/links.md b/docs/source/links.md index 2cbf31c..78214fd 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -33,6 +33,8 @@ OntoTRANS Horizon 2020 H2020-NMBP-TO-IND-2019 862136 ============= ============ =============================== ================== ``` +Some of the explanations and background provided have been adapted from Pablo de Andres' +master thesis on "Natural Language Search on an ontology-based data structure". # Compatibility table The following table describes the compatibilities between of SimPhoNy docs and OSP-core. diff --git a/docs/source/ontologies_included.md b/docs/source/ontologies_included.md index 18a69f0..3474e0d 100644 --- a/docs/source/ontologies_included.md +++ b/docs/source/ontologies_included.md @@ -22,14 +22,11 @@ pico install city Take a look at our [examples](jupyter/cuds-api.md) to see how you can build your own city! -## Working with EMMO using OSP-core +## Working with EMMO The second ontology that is ready to be used out of the box is the European -Materials Modelling Ontology, or EMMO in short. This ontology is an effort -to develop an ontology for applied sciences. It is based on physics, -analytical philosophy and information and communication technologies. -Its source code is open and [available on Github](https://github.com/emmo-repo/EMMO). -If you want to develop an emmo compliant ontology, see [the documentation](https://ontology.pages.fraunhofer.de/documentation/latest/). +Materials Modelling Ontology, or EMMO in short. +For a short introduction, see the [fundamentals](./fundamentals.md#emmo). You can install EMMO using [Pico](utils.md#pico-installs-cuds-ontologies). From 19e45399f2079c577a236ebab351c02ed4d74976 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 11:50:54 +0200 Subject: [PATCH 48/53] Add an overview section (#121) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Added overview section. * Code review: remove full stops from headings. * Code review: fix typo in linked data picture. * Code review: elaborate a bit on the linked data representation before introducing it. * Fix grammar typo. * Code review: improve reference to wrappers. * Code review: took care of most comments. * Code review: integrated coupling and linking material from fundamentals in the overview. * Fixed typo. 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Run some simulation steps, transfer dataViewer does not support full SVG 1.1 \ No newline at end of file diff --git a/docs/source/overview.md b/docs/source/overview.md index 2a28cb4..10f4691 100644 --- a/docs/source/overview.md +++ b/docs/source/overview.md @@ -1,6 +1,93 @@ # Overview -One of SimPhoNy’s main tasks is to convert *opaque* data, whose semantics are hidden from an external user to the system, to *transparent* data, whose semantics are understood and easily accessible by means of a common language, specified by an ontology. +SimPhoNy is an ontology-based framework aimed at enabling interoperability between different simulation and data management tools, with a focus on materials science. + + + +## What can SimPhoNy be used for? + +### Manipulate ontology-based linked data, a format well suited for [FAIR data principles](https://en.wikipedia.org/wiki/FAIR_data) + + +[Linked data](https://en.wikipedia.org/wiki/Linked_data) is a format for structured data that facilitates the interoperability among different data sources. In particular, the data is structured as a directed graph, consistent of nodes and labeled arcs. With SimPhoNy, you can not only manipulate this linked data, **but also transform existing non-linked data into linked data**. + +To better understand the idea of linked data, take a quick glance at the toy example below. It shows data about a city from three different data sources: the city's traffic authority, a map from a city guide, and the university registry. As some of the concepts are present in multiple datasets, the linked data representation naturally joins all of them into a single one. + +
+ +![Sample linked data](./_static/img/mergedlinkeddata.svg) + +
+ +_Linked data about a city from three different sources: the city's traffic authority, a map from a city guide, and the university registry. Each data source is represented using a different color and column._ + +
+ +
+ +Although the example above shows just plain linked data, in SimPhoNy, the linked data is enhanced with [ontologies](https://en.wikipedia.org/wiki/Ontology_(information_science)), which give **meaning** to the data. Specifically, SimPhoNy works with ontologies based on the [Web Ontology Language](https://en.wikipedia.org/wiki/Web_Ontology_Language), making the data compatible with the [Semantic Web](https://en.wikipedia.org/wiki/Semantic_Web). + +### Fetch data from a database, run a simulation and immediately store the results + +Ontology-based linked data is not only well suited for the interoperability of data, but also of software tools. In SimPhoNy, one can instantiate individuals from special ontology classes called _wrappers_. These wrappers are in fact a software interface between the core of SimPhoNy (ontology based) and external software tools, disguised to the user as an ontology class. We have already developed wrappers for a few database backends and popular simulation engines for materials science. You can have a look at the existing wrappers on our [GitHub organization](https://github.com/simphony). If needed, you may even consider [developing your own](./wrapper_development.md)! + +As a SimPhoNy user, you can see the data stored in the external software tools transparently as ontology individuals through the wrappers. In this way, moving data between different software tools becomes as simple as moving or copying it from one wrapper to another. + +For example, linked data stored in a SQLite database can be used to run a simulation just by adding the ontology individuals contained in the SQLite wrapper to the Simulation Engine wrapper. Similarly, the ontology individuals representing the results can be simply added back into the database wrapper. + +
+ +![How wrappers work](./_static/img/wrappers.svg) + +
+ +
+ +At this point, the results could be fetched again and for example, visualized with the help of a plotting library. + +
+ +![Toy example of simulation results](./_static/img/trafficsim.svg) + + + +
+ +
+ +

+ +### Couple simulation engines easily + +Exactly in the same way that the data can be moved between a database and a simulation engine using their respective wrappers, it can also be moved between simulation engines. + +This functionality facilitates the coupling and linking between such simulation engines. For example, in the domain of materials science, a certain engine might be useful for representing structures made up of atomistic particles (molecular dynamics), while another software tool could be focussed on representing bodies of fluids (fluid dynamics). As SimPhoNy can enable communication between the two tools, they could both be run and synced simultaneously to create more complex scenarios. + +
+ + + +
+ +The concepts of coupling and linking illustrated in a video. + +
+ +
+ +In order achieve that, it would be necessary to translate the input and output formats of both simulation engines. However, given that the necessary wrappers exist, and their ontologies are compatible, this task becomes relatively simple thanks to SimPhoNy! At the end of the coupling process, just add the results to a database wrapper to store them. + +
+ +![Coupling](./_static/img/wrappers_coupled.svg) + +
+ +_Coupling of two simulation engines, one that handles free traffic and another that exclusively handles traffic lights._ + +
+ +
# Terminology The name ‘SimPhoNy’ stems from the SimPhoNy EU-project in which it was originally developed (see more details [here](https://www.simphony-project.eu/)). From 1644423bbeb37d09511ec9a3cbfebd1a814e1ba2 Mon Sep 17 00:00:00 2001 From: "create-issue-branch[bot]" <53036503+create-issue-branch[bot]@users.noreply.github.com> Date: Mon, 12 Apr 2021 14:39:40 +0200 Subject: [PATCH 49/53] Fix small design issues (#135) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Fix the style of attributes in the CUDS API tutorial. * Center the contribute image about the branch management. * Mention license in the landing page (with link to License page). * Fix titles * Revert "Mention license in the landing page (with link to License page)." This reverts commit 0d33578f * Add link to License page on landing page. Co-authored-by: yoavnash Co-authored-by: José Manuel Domínguez Co-authored-by: Yoav Nahshon --- docs/source/contribute.md | 4 ++++ docs/source/index.md | 2 +- docs/source/jupyter/cuds_api.ipynb | 2 +- docs/source/jupyter/ontology_interface.ipynb | 2 +- docs/source/jupyter/quantum_espresso.ipynb | 4 ++-- docs/source/jupyter/wrapper_development.ipynb | 2 +- docs/source/yaml.md | 2 +- 7 files changed, 11 insertions(+), 7 deletions(-) diff --git a/docs/source/contribute.md b/docs/source/contribute.md index 1ebbc05..2774f1b 100644 --- a/docs/source/contribute.md +++ b/docs/source/contribute.md @@ -45,8 +45,12 @@ All wrappers and OSP-core are part of a common directory structure: In the next image it can be seen how the branches usually look during this workflow, and the different commits used to synchronise them: +
+ ![](./_static/img/branch_workflow.png "Branches and commits") +
+ ## Coding ### Documenting - All code must be properly documented with meaningful comments. diff --git a/docs/source/index.md b/docs/source/index.md index 5ecd546..68c2045 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,6 +1,6 @@ # Welcome to the SimPhoNy docs! -SimPhoNy is an ontology-based open-source Python framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. +SimPhoNy is an ontology-based [open-source](./license.md) Python framework that promotes and enables interoperability between any 3rd-party software tool. Here you can learn more about it. ```eval_rst diff --git a/docs/source/jupyter/cuds_api.ipynb b/docs/source/jupyter/cuds_api.ipynb index f568d7d..5fb9905 100644 --- a/docs/source/jupyter/cuds_api.ipynb +++ b/docs/source/jupyter/cuds_api.ipynb @@ -61,7 +61,7 @@ "\n", "- `iri`: The [Internationalized Resource Identifier](https://fusion.cs.uni-jena.de/fusion/blog/2016/11/18/iri-uri-url-urn-and-their-differences/) of the CUDS object. It consists of a CUDS namespace prefix and the unique ID of the CUDS object. This will be further clarified in the tutorial.\n", "\n", - "- **attributes**: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed and modified as python properties of the CUDS objects. For example: `cuds_object.name = \"Bob\"`.\n", + "- `attributes`: The values of the ontology attributes of an individual (also known as [data properties](https://www.w3.org/TR/owl2-syntax/#Data_Properties) in [OWL](https://en.wikipedia.org/wiki/Web_Ontology_Language)) may also be accessed and modified as python properties of the CUDS objects. For example: `cuds_object.name = \"Bob\"`.\n", "\n", "There are some advanced functionalities NOT covered in this tutorial. Among them, we highlight the `update` method, which is covered in the [wrapper tutorial](multiple-wrappers.ipynb), where it can be seen in action. For a complete list of available methods and properties, check the API reference. That whole set of methods and attributes constitutes the CUDS [API](https://en.wikipedia.org/wiki/API).\n", "\n", diff --git a/docs/source/jupyter/ontology_interface.ipynb b/docs/source/jupyter/ontology_interface.ipynb index f340343..9529d98 100644 --- a/docs/source/jupyter/ontology_interface.ipynb +++ b/docs/source/jupyter/ontology_interface.ipynb @@ -4,7 +4,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Tutorial: Ontology Interface\n", + "# Tutorial: Ontology interface\n", "\n", "
\n", "\n", diff --git a/docs/source/jupyter/quantum_espresso.ipynb b/docs/source/jupyter/quantum_espresso.ipynb index 9a7f59a..ad45c1e 100644 --- a/docs/source/jupyter/quantum_espresso.ipynb +++ b/docs/source/jupyter/quantum_espresso.ipynb @@ -4,7 +4,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Tutorial: Quantum Espresso Wrapper\n", + "# Tutorial: Quantum ESPRESSO wrapper\n", "\n", "In this tutorial we will go through a simple example of how to use the wrapper for the Quantum Espresso simulation engine.\n", "You can find the wrapper [here](https://github.com/simphony/quantum-espresso-wrapper).\n", @@ -304,4 +304,4 @@ "metadata": {}, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file diff --git a/docs/source/jupyter/wrapper_development.ipynb b/docs/source/jupyter/wrapper_development.ipynb index b4dbe53..e9fc51a 100644 --- a/docs/source/jupyter/wrapper_development.ipynb +++ b/docs/source/jupyter/wrapper_development.ipynb @@ -4,7 +4,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Tutorial: Simple Wrapper development\n", + "# Tutorial: Simple wrapper development\n", "\n", "
\n", "\n", diff --git a/docs/source/yaml.md b/docs/source/yaml.md index abb0c0c..6fba7a6 100644 --- a/docs/source/yaml.md +++ b/docs/source/yaml.md @@ -1,4 +1,4 @@ -# Description of YAML format Specification +# Description of YAML format specification This file describes how you can create ontologies using YAML. From c5402ad722a45075975c1b2eefe37dc815fb5fbb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= Date: Mon, 12 Apr 2021 15:07:42 +0200 Subject: [PATCH 50/53] Bump docs version to 2.4.0. --- packageinfo.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packageinfo.py b/packageinfo.py index 57b8c62..3c6c186 100644 --- a/packageinfo.py +++ b/packageinfo.py @@ -1,2 +1,2 @@ NAME = "simphony_docs" -VERSION = "2.3.0" +VERSION = "2.4.0" From 2c7e5936eabdaa33b5a91e25a068fb57a14b7c6a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= Date: Mon, 12 Apr 2021 15:11:59 +0200 Subject: [PATCH 51/53] Update version compatibility matrix. --- docs/source/links.md | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/source/links.md b/docs/source/links.md index 78214fd..c3e881e 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -48,6 +48,7 @@ The following table describes the compatibilities between of SimPhoNy docs and O ============= ========== SimPhoNy docs OSP-core ============= ========== + 2.4.x 3.5.0-beta 2.3.x 3.4.0-beta 2.2.x 3.3.5-beta 2.1.x 3.3.0-beta From 5497ffd72c2e9faa4cc108cd1ffb6f17194a898c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= Date: Mon, 12 Apr 2021 15:40:57 +0200 Subject: [PATCH 52/53] Update version compatibility matrix again (wrong version number). --- docs/source/links.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/links.md b/docs/source/links.md index c3e881e..76ac9b7 100644 --- a/docs/source/links.md +++ b/docs/source/links.md @@ -48,7 +48,7 @@ The following table describes the compatibilities between of SimPhoNy docs and O ============= ========== SimPhoNy docs OSP-core ============= ========== - 2.4.x 3.5.0-beta + 2.4.x 3.5.2-beta 2.3.x 3.4.0-beta 2.2.x 3.3.5-beta 2.1.x 3.3.0-beta From 37359824bdc5a38cf2e1e3ad5f3e5c82150fcfde Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jos=C3=A9=20Manuel=20Dom=C3=ADnguez?= Date: Mon, 12 Apr 2021 16:12:44 +0200 Subject: [PATCH 53/53] # Conflicts: # docs/source/index.md --- docs/source/jupyter/quantum_espresso.ipynb | 208 +++++++++++++++++---- 1 file changed, 174 insertions(+), 34 deletions(-) diff --git a/docs/source/jupyter/quantum_espresso.ipynb b/docs/source/jupyter/quantum_espresso.ipynb index ad45c1e..52b3269 100644 --- a/docs/source/jupyter/quantum_espresso.ipynb +++ b/docs/source/jupyter/quantum_espresso.ipynb @@ -1,4 +1,25 @@ { + "metadata": { + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": 3 + }, + "orig_nbformat": 2, + "kernelspec": { + "name": "python_defaultSpec_1597048081738", + "display_name": "Python 3.8.2 64-bit" + } + }, + "nbformat": 4, + "nbformat_minor": 2, "cells": [ { "cell_type": "markdown", @@ -35,7 +56,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -55,7 +76,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -72,7 +93,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": {}, "outputs": [], "source": [ @@ -93,9 +114,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 4, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": "" + }, + "metadata": {}, + "execution_count": 4 + } + ], "source": [ "Si.add(SiPseudo, Si1)\n", "Si.add(QE.Mass(value = 28.085, unit = \"amu\"))\n", @@ -113,9 +143,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 5, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": "[,\n ,\n ]" + }, + "metadata": {}, + "execution_count": 5 + } + ], "source": [ "SiParams.add(QE.CellParameterX(vector = (0.5, 0.5, 0), unit = \"\"),\n", " QE.CellParameterY(vector = (0.5, 0, 0.5), unit = \"\"),\n", @@ -131,9 +170,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 6, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": "" + }, + "metadata": {}, + "execution_count": 6 + } + ], "source": [ "sim.add(SiCell)\n", "sim.add(Si)\n", @@ -149,9 +197,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "execute_result", + "data": { + "text/plain": "" + }, + "metadata": {}, + "execution_count": 7 + } + ], "source": [ "sim.add(QE.Pressure(value = 100, unit = \"kbar\"))\n", "sim.add(QE.StressTensor(tensor2 = np.zeros((3, 3)), unit = \"kbar\"))" @@ -166,9 +223,17 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], + "execution_count": 8, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": "- Cuds object:\n uuid: 903145ad-50e3-46fc-9d28-1aa1ec364e8a\n type: qe.Simulation\n superclasses: cuba.Class, cuba.Entity, qe.Simulation\n description: \n All components of the simulation that are needed to run the model\n\n |_Relationship qe.HAS_PART:\n - qe.Cell cuds object:\n . uuid: 67a0fcb4-4977-49df-9bcb-13bca17b2763\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 1bad1c25-609a-4bc0-8c65-3c0167cfdbe2\n . . |_Relationship qe.HAS_PART:\n . . - qe.Position cuds object:\n . . uuid: c70afbb3-0012-488d-8059-b44d775c6b23\n . . vector: [0. 0. 0.]\n . . unit: \n . - qe.CellParams cuds object:\n . . uuid: f444899a-e850-4ab2-b79e-c91026523eb3\n . . |_Relationship qe.HAS_PART:\n . . - qe.CellParameterX cuds object:\n . . . uuid: 0ebdeed9-1d8a-498d-94c9-bafccb05d652\n . . . vector: [0.5 0.5 0. ]\n . . . unit: \n . . - qe.CellParameterY cuds object:\n . . . uuid: fea8789c-8c07-49f9-9971-8d42bdd6ba3f\n . . . vector: [0.5 0. 0.5]\n . . . unit: \n . . - qe.CellParameterZ cuds object:\n . . uuid: 1474d106-4204-428d-827b-2d5e2cb4af51\n . . vector: [0. 0.5 0.5]\n . . unit: \n . - qe.Celldm1 cuds object:\n . uuid: be8f3915-3eb7-4221-a441-345eda51832b\n . unit: au\n . value: 5.4307\n - qe.Element cuds object named :\n . uuid: 8628ceb7-1c02-4014-95a4-d9450aab4753\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 1bad1c25-609a-4bc0-8c65-3c0167cfdbe2\n . . (already printed)\n . - qe.Mass cuds object:\n . . uuid: 1aee515a-4e12-40e6-bbd6-23bf5c95fe84\n . . unit: amu\n . . value: 28.085\n . - qe.PSEUDOPOTENTIAL cuds object named :\n . uuid: cb27bcb9-27c6-48a9-8f1e-8977b16567c5\n - qe.K_POINTS cuds object:\n . uuid: 6847a5f0-8d20-4f73-9eb3-043e78053182\n . vector: [7. 7. 7.]\n . unit: \n - qe.Pressure cuds object:\n . uuid: d281d93d-fd10-41fd-868c-0cda3b510431\n . unit: kbar\n . value: 100.0\n - qe.StressTensor cuds object:\n uuid: 2f302f8b-89b8-4d7a-a2a7-4f6e19737f00\n unit: kbar\n tensor2: [[0. 0. 0.]\n [0. 0. 0.]\n [0. 0. 0.]]\n" + } + ], "source": [ "pretty_print(sim)" ] @@ -182,16 +247,24 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], + "execution_count": 12, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": "Running calculation...\n/mnt/c/iwm/docs/si.pwscf.in\npw.x -i /mnt/c/iwm/docs/si.pwscf.in > /mnt/c/iwm/docs/si.pwscf.out\n" + } + ], "source": [ - "session = qeSession(root = \"\")\n", + "session = qeSession()\n", "quantum_espresso_wrapper = QE.QEWrapper(session = session)\n", "quantum_espresso_wrapper.add(sim)\n", "print(\"Running calculation...\")\n", "\n", - "quantum_espresso_wrapper.session._run(prefix = \"si\", command_type = \"pw.x\", calculation_type = \"scf\")" + "quantum_espresso_wrapper.session._run(simulation = sim, prefix = \"si\", command_type = \"pw.x\", calculation_type = \"scf\", root = \"\", CONTROL = {'pseudo_dir': \"'.'\"})" ] }, { @@ -203,9 +276,17 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], + "execution_count": 10, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": "- Cuds object:\n uuid: 903145ad-50e3-46fc-9d28-1aa1ec364e8a\n type: qe.Simulation\n superclasses: cuba.Class, cuba.Entity, qe.Simulation\n description: \n All components of the simulation that are needed to run the model\n\n |_Relationship qe.HAS_PART:\n - qe.Cell cuds object:\n . uuid: 67a0fcb4-4977-49df-9bcb-13bca17b2763\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 1bad1c25-609a-4bc0-8c65-3c0167cfdbe2\n . . |_Relationship qe.HAS_PART:\n . . - qe.Position cuds object:\n . . uuid: c70afbb3-0012-488d-8059-b44d775c6b23\n . . vector: [0. 0. 0.]\n . . unit: \n . - qe.CellParams cuds object:\n . . uuid: f444899a-e850-4ab2-b79e-c91026523eb3\n . . |_Relationship qe.HAS_PART:\n . . - qe.CellParameterX cuds object:\n . . . uuid: 0ebdeed9-1d8a-498d-94c9-bafccb05d652\n . . . vector: [0.5 0.5 0. ]\n . . . unit: \n . . - qe.CellParameterY cuds object:\n . . . uuid: fea8789c-8c07-49f9-9971-8d42bdd6ba3f\n . . . vector: [0.5 0. 0.5]\n . . . unit: \n . . - qe.CellParameterZ cuds object:\n . . uuid: 1474d106-4204-428d-827b-2d5e2cb4af51\n . . vector: [0. 0.5 0.5]\n . . unit: \n . - qe.Celldm1 cuds object:\n . uuid: be8f3915-3eb7-4221-a441-345eda51832b\n . unit: au\n . value: 5.4307\n - qe.Element cuds object named :\n . uuid: 8628ceb7-1c02-4014-95a4-d9450aab4753\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 1bad1c25-609a-4bc0-8c65-3c0167cfdbe2\n . . (already printed)\n . - qe.Mass cuds object:\n . . uuid: 1aee515a-4e12-40e6-bbd6-23bf5c95fe84\n . . unit: amu\n . . value: 28.085\n . - qe.PSEUDOPOTENTIAL cuds object named :\n . uuid: cb27bcb9-27c6-48a9-8f1e-8977b16567c5\n - qe.K_POINTS cuds object:\n . uuid: 6847a5f0-8d20-4f73-9eb3-043e78053182\n . vector: [7. 7. 7.]\n . unit: \n - qe.Pressure cuds object:\n . uuid: d281d93d-fd10-41fd-868c-0cda3b510431\n . unit: kbar\n . value: 100.0\n - qe.PwOut cuds object:\n . uuid: 15c6637e-9124-44dd-a1d3-f225203c1bfc\n . path: /mnt/c/iwm/docs/si.pwscf.out\n - qe.StressTensor cuds object:\n uuid: 2f302f8b-89b8-4d7a-a2a7-4f6e19737f00\n unit: kbar\n tensor2: [[0. 0. 0.]\n [0. 0. 0.]\n [0. 0. 0.]]\n" + } + ], "source": [ "pretty_print(sim)" ] @@ -235,9 +316,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 21, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "error", + "ename": "TypeError", + "evalue": "_run() missing 1 required positional argument: 'simulation'", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mquantum_espresso_wrapper\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_run\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mprefix\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"si\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcommand_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"pw.x\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcalculation_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"bands\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2\u001b[0m \u001b[0mquantum_espresso_wrapper\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_run\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mprefix\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"si\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcommand_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"bands.x\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcalculation_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mTypeError\u001b[0m: _run() missing 1 required positional argument: 'simulation'" + ] + } + ], "source": [ "quantum_espresso_wrapper.session._run(prefix = \"si\", command_type = \"pw.x\", calculation_type = \"bands\")\n", "quantum_espresso_wrapper.session._run(prefix = \"si\", command_type = \"bands.x\", calculation_type = \"\")" @@ -254,18 +347,38 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 22, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "error", + "ename": "TypeError", + "evalue": "_run() missing 1 required positional argument: 'simulation'", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mquantum_espresso_wrapper\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_run\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mprefix\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"si\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcommand_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"pw.x\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcalculation_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"relax\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mIONS\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0;34m'ion_dynamics'\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m\"'bfgs'\"\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m: _run() missing 1 required positional argument: 'simulation'" + ] + } + ], "source": [ "quantum_espresso_wrapper.session._run(simulation = sim, prefix = \"si\", command_type = \"pw.x\", calculation_type = \"relax\", IONS = {'ion_dynamics': \"'bfgs'\"})" ] }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], + "execution_count": 23, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": "- Cuds object:\n uuid: 90361daa-6905-4566-979e-11b3b0dd4e85\n type: qe.Simulation\n superclasses: cuba.Class, cuba.Entity, qe.Simulation\n description: \n All components of the simulation that are needed to run the model\n\n |_Relationship qe.HAS_PART:\n - qe.Cell cuds object:\n . uuid: f7548873-28e9-4d76-86da-6fddb687d29e\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 53114a1f-ebbb-4e4b-a115-080925d9eaa8\n . . |_Relationship qe.HAS_PART:\n . . - qe.Position cuds object:\n . . uuid: 48d4483b-7c72-4454-8041-581dc73fd216\n . . vector: [0. 0. 0.]\n . . unit: \n . - qe.CellParams cuds object:\n . . uuid: 9d61e990-2509-474b-935e-618ca11bb40d\n . . |_Relationship qe.HAS_PART:\n . . - qe.CellParameterX cuds object:\n . . . uuid: f2655054-efa7-4b39-9f0a-cf6453be68ec\n . . . vector: [0.5 0.5 0. ]\n . . . unit: \n . . - qe.CellParameterY cuds object:\n . . . uuid: 55647575-ea8f-4ef7-aee8-2a3333a4ec71\n . . . vector: [0.5 0. 0.5]\n . . . unit: \n . . - qe.CellParameterZ cuds object:\n . . uuid: 92be9c63-ee80-46d9-8853-ccb562e94a5b\n . . vector: [0. 0.5 0.5]\n . . unit: \n . - qe.Celldm1 cuds object:\n . . uuid: db776c65-9d2e-448e-bc55-5fe0f9c7ee75\n . . unit: au\n . . value: 5.4307\n . - qe.Element cuds object named :\n . uuid: 14dacecb-023c-4ace-9e83-35b0ecaa1032\n . |_Relationship qe.HAS_PART:\n . - qe.Atom cuds object:\n . . uuid: 53114a1f-ebbb-4e4b-a115-080925d9eaa8\n . . (already printed)\n . - qe.Atom cuds object:\n . . uuid: c2094a19-8769-4298-a50a-be1f8befe5bf\n . . |_Relationship qe.HAS_PART:\n . . - qe.Position cuds object:\n . . uuid: 4087ce47-16f0-4449-b8c4-4577e6d265e2\n . . vector: [0.25 0.25 0.26]\n . . unit: \n . - qe.Mass cuds object:\n . . uuid: 5d57a768-d315-4f91-84a8-fcfad9aae382\n . . unit: amu\n . . value: 28.085\n . - qe.PSEUDOPOTENTIAL cuds object named :\n . uuid: ab064983-5cc9-418e-a9e7-3357c04388f5\n - qe.Element cuds object named :\n . uuid: 14dacecb-023c-4ace-9e83-35b0ecaa1032\n . (already printed)\n - qe.K_POINTS cuds object:\n . uuid: 38385f3b-128c-491f-91f4-44de15055d56\n . vector: [7. 7. 7.]\n . unit: \n - qe.Pressure cuds object:\n . uuid: 57f47fa8-4588-488f-8c89-fa8a0f37f567\n . unit: kbar\n . value: 100.0\n - qe.Pressure cuds object:\n . uuid: beac6977-01cf-4b4d-b89b-1b4d4eecf5c0\n . unit: kbar\n . value: 100.0\n - qe.PwOut cuds object:\n . uuid: 7890c86c-9f6f-42b3-a02c-cd57f5307c75\n . path: si.pwscf.out\n - qe.PwOut cuds object:\n . uuid: 5c7e31f9-6e55-4ddf-af62-5a3e58811464\n . path: si.pwscf.out\n - qe.StressTensor cuds object:\n . uuid: 16b33d51-0f6d-4451-a919-da494a13082f\n . unit: kbar\n . tensor2: [[0. 0. 0.]\n [0. 0. 0.]\n [0. 0. 0.]]\n - qe.StressTensor cuds object:\n uuid: 590ad64e-d110-4711-90c6-0986bb53dafc\n unit: kbar\n tensor2: [[0. 0. 0.]\n [0. 0. 0.]\n [0. 0. 0.]]\n" + } + ], "source": [ "pretty_print(sim)" ] @@ -279,9 +392,24 @@ }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], + "execution_count": 24, + "metadata": { + "tags": [] + }, + "outputs": [ + { + "output_type": "error", + "ename": "ValueError", + "evalue": " is already in the container", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[0mSi2\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mQE\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtom\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2\u001b[0m \u001b[0mSi2\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0madd\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mQE\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mPosition\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mvector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0;36m0.25\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;36m0.25\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;36m0.26\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0munit\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 3\u001b[0;31m \u001b[0mSiCell\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0madd\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mSi\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 4\u001b[0m \u001b[0mSi\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0madd\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mSi2\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 5\u001b[0m \u001b[0mpretty_print\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msim\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/mnt/c/IWM/osp-core-3.4.0-dev/osp/core/cuds.py\u001b[0m in \u001b[0;36madd\u001b[0;34m(self, rel, *args)\u001b[0m\n\u001b[1;32m 161\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mrel\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_neighbors\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0marg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muid\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_neighbors\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mrel\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 162\u001b[0m \u001b[0mmessage\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m'{!r} is already in the container'\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 163\u001b[0;31m \u001b[0;32mraise\u001b[0m \u001b[0mValueError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmessage\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mformat\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0marg\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 164\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m \u001b[0;34m!=\u001b[0m \u001b[0marg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 165\u001b[0m \u001b[0marg\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_recursive_store\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0marg\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnext\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mold_objects\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mValueError\u001b[0m: is already in the container" + ] + } + ], "source": [ "Si2 = QE.Atom()\n", "Si2.add(QE.Position(vector = (0.25, 0.25, 0.26), unit = \"\"))\n", @@ -292,9 +420,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 25, "metadata": {}, - "outputs": [], + "outputs": [ + { + "output_type": "error", + "ename": "TypeError", + "evalue": "_run() missing 1 required positional argument: 'simulation'", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mquantum_espresso_wrapper\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msession\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_run\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mprefix\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"si\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcommand_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"pw.x\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcalculation_type\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"relax\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mIONS\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0;34m'ion_dynamics'\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m\"'bfgs'\"\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2\u001b[0m \u001b[0mpretty_print\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msim\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mTypeError\u001b[0m: _run() missing 1 required positional argument: 'simulation'" + ] + } + ], "source": [ "quantum_espresso_wrapper.session._run(simulation = sim, prefix = \"si\", command_type = \"pw.x\", calculation_type = \"relax\", IONS = {'ion_dynamics': \"'bfgs'\"})\n", "pretty_print(sim)"