From 13e7bcb13ab28c814ddc0ec8621505a2cf2d8197 Mon Sep 17 00:00:00 2001 From: Reto Trappitsch Date: Mon, 4 Mar 2024 17:18:21 +0100 Subject: [PATCH 1/3] Add some outline for various topics, add dev guide --- docs/api/index.md | 26 +++++++++++++++ docs/dev.md | 81 +++++++++++++++++++++++++++++++++++++++++++++++ docs/gui.md | 8 +++++ mkdocs.yml | 1 + 4 files changed, 116 insertions(+) create mode 100644 docs/dev.md diff --git a/docs/api/index.md b/docs/api/index.md index b9275db..63a4237 100644 --- a/docs/api/index.md +++ b/docs/api/index.md @@ -1 +1,27 @@ # API Documentation + +The `RIMSSchemeDrawer` can be run without a GUI. +Here you find some documentation on how to use the library itself. + +## Installation + +The package can be installed via `pip`: + +```bash +pip install rimsschemedrawer +``` + +This will install the package without the GUI. +If you want the GUI components as well, +install the package as: + +```bash +pip install rimsschemedrawer[gui] +``` + +## Create a figure + +In order to create a figure, +you need to have an available dictionary that holds the information for a given scheme. + +tbd... diff --git a/docs/dev.md b/docs/dev.md new file mode 100644 index 0000000..7106a66 --- /dev/null +++ b/docs/dev.md @@ -0,0 +1,81 @@ +# Development guide + +We welcome new contribution! +Please feel free to open pull-requests and/or issues. +If you are not sure what to do, +file an [issue on GitHub](https://github.com/RIMS-Code/RIMSSchemeDrawer/issues) +and we can discuss it there. + +Contributions do not only have to be in the form of code. +We also welcome contributions in the form of documentation, etc.! + +Below are some guidelines/rough instructions on how this project is set up. +If you have any questions, please raise them! + +## Configuration + +The `RIMSSchemeDrawer` package is configured to use +[`rye`](https://rye-up.com/) for the development environment. +If you have `rye` installed, clone the repo and then run + +```bash +rye sync --aditional-features +``` + +to get the full development environment setup. + +## Pre-commit hooks + +We use [`pre-commit`](https://pre-commit.com/) hooks in order to ensure +code formatting and linting prior to committing. To install the hooks, run + +```bash +pre-commit install +``` + +!!! note + In order for this to work, you must have `pre-commit` itself installed. + If you use `rye`, you can simply install it by running + + ```bash + rye install pre-commit + ``` + +## Testing + +We use `pytest` for testing. To run the tests, simply run + +```bash +rye run test +``` + +## Documentation + +Please ensure that all features, etc., are documented. +The documentation is built using `mkdocs` and `mkdocstrings`. +To check the documentation locally, +run + +```bash +rye run mkdocs serve +``` + +and then open your browser at `http://localhost:8000`. +You should see the documentation there. + +Upon a pull-request, +the documentation is also created using a readthedocs webhook. +You can see the documentation by clicking on the appropriate check in the pull-request. + +## Formatting and linting + +We use [`ruff`](https://astral.sh/ruff) for formatting and linting. +You can run `ruff` directly from `rye`: + +```bash +rye fmt +rye lint +``` + +This will run the formatter (first line) +and the linter (second line). diff --git a/docs/gui.md b/docs/gui.md index 1720d05..9c04040 100644 --- a/docs/gui.md +++ b/docs/gui.md @@ -1 +1,9 @@ # Graphical user interface + +## Overview + +## Resonance ionization scheme + +## Settings of the plot + +## Loading and saving configurations diff --git a/mkdocs.yml b/mkdocs.yml index d7355e7..3b0121c 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -44,5 +44,6 @@ nav: - Home: index.md - Installation: install.md - GUI: gui.md + - Development: dev.md - API: - Overview: api/index.md From 5a52532a1523b61e32ba17964a93987ea52661db Mon Sep 17 00:00:00 2001 From: Reto Trappitsch Date: Tue, 5 Mar 2024 09:12:06 +0100 Subject: [PATCH 2/3] Add GUI usage description to docs --- docs/gui.md | 112 +++++++++++++++++- docs/img/gui_overview.png | Bin 0 -> 108155 bytes docs/img/gui_overview.svg | 196 ++++++++++++++++++++++++++++++++ docs/img/gui_scheme.png | Bin 0 -> 66126 bytes docs/img/gui_scheme.svg | 201 +++++++++++++++++++++++++++++++++ docs/img/gui_ti_scheme.png | Bin 0 -> 103703 bytes docs/img/plot_window.png | Bin 0 -> 49582 bytes examples/example_titanium.json | 48 ++++++-- 8 files changed, 545 insertions(+), 12 deletions(-) create mode 100644 docs/img/gui_overview.png create mode 100644 docs/img/gui_overview.svg create mode 100644 docs/img/gui_scheme.png create mode 100644 docs/img/gui_scheme.svg create mode 100644 docs/img/gui_ti_scheme.png create mode 100644 docs/img/plot_window.png diff --git a/docs/gui.md b/docs/gui.md index 9c04040..47383fe 100644 --- a/docs/gui.md +++ b/docs/gui.md @@ -2,8 +2,118 @@ ## Overview +When starting the program, the user is presented with the following interface (minus the markings). + +![Main window](img/gui_overview.png) + +The window is divided into several components: + +1. The main area to define the laser ionization scheme. +2. Settings and configurations for how to display the plot. These are pre-filled with some reasonable defaults. +3. The button to plot and show the figure. +4. Buttons to load and save configurations. +5. A button to set the formatting settings back to the default values. +6. Buttons to get information about the program and to quit the program. + +An example of the filled in GUI can be seen here and is discussed further below. + +![Example GUI Ti](img/gui_ti_scheme.png) + + ## Resonance ionization scheme +The scheme can be set up in the left hand side of the program. +The following shows a marked up version of this part: + +![Scheme section](img/gui_scheme.png) + +The sections are as follows: + +1. Unit selection: Please select if you want to enter the transitions in nm or in cm-1. +2. Here you can enter the states / transitions. + The units that need to be entered are automatically updated if you change the selection in 1. +3. In the left column, please give the term symbol of the state that should be displayed. + On the right, please enter the transition strength in s-1. Note that + To display the transition strength in the plot, the according box in the settings (see below) must be checked. +4. If the ground state manifold contains low-lying states, please check the left box in this section. + The state must then be given in cm-1. + If a transition is forbidden, you can additionally check the "Forbidden?" box. +5. As you can see for the IP level in 1, the ionization potential is automatically set. + We currently include all elements with IPs define in the + [NIST Atomic Spectra Database](https://physics.nist.gov/PhysRefData/ASD/levels_form.html). + Finally, please select the lasers that were used for this scheme. + While this is unimportant for the plot, it is used when submitting a scheme to the online database. + ## Settings of the plot -## Loading and saving configurations +The settings of the plot can be configured on the right-hand side of the program, labeled 2 in the overview image. +The following settings from top to bottom in the left column are available. + +1. Width and height of the figure. This is set in inches, however, the actual units are fairly unimportant. +2. Font size of the title (if set). +3. Font size of the axes. +4. Font size of the axes labels. +5. Headspace in cm-1. This is the space above the IP that will be added. + This is one of the most frequent values changed in the settings. + For example, you might want to add additional space in order to display all labels nicely within the plot. +6. Width of the arrow in arbitrary units. Mainly needs to be changed if the figure size is modified. +7. Arrow head width in arbitrary units. Mainly needs to be changed if the figure size is modified. +8. Precision of the wavelength: How many digits should be displayed for the wavelengths? +9. Precision of the levels: How many digits should be displayed for the levels? +10. Where should the IP be labeled: on top or on the bottom of the IP line? +11. How do you want to show forbidden transitions? Cross them out ("x-out") or don't show them at all ("Don't show")? + +In the right column, the following options are available: + +1. Plot title: Here you can enter an optional title for the plot. +2. Transition strengths? Checkbox to display the transition strengths in the plot. +3. Line breaks? Checkbox to show line breaks between the levels and the term symbols. + This can be useful if you want a narrow figure or higher level precision. +4. Show cm-1 axis labels? If unchecked, the left axis labels will disappear. +5. Show eV axis labels? If unchecked, the right axis labels will disappear. +6. Plot dark mode? If checked, the plot will be displayed in dark mode. + This can be useful, e.g., if you create slides with a dark background. + +!!! note + The filled GUI example image above shows a reasonable setup for a Ti resonance ionization scheme (plot shown below). + Note especially the setup for the low-lying states and the term symbols that were entered. + + +!!! note "Show axis labels" + The "Show axis labels" as described above can be useful in case you need to combine multiple schemes into one figure. + In this case, create multiple figures with the same figure height. + Then, calculate the headspace for each figure, such that the cm-1 of the maximum height align in each figure. + The total height of the figure will always be IP level + headspace. + Finally, save the figure (see below), e.g., as an `svg` file and combine the figures with a vector graphics editor. + +## Plotting + +Once the scheme is filled out, hit the "Plot" button in order to display a figure. +A window will open with the figure. +Here's an example: + +![Example Titanium](img/plot_window.png) + +This figure is for a Ti resonance ionization scheme, +taken from [Trappitsch et al. (2018)](https://doi.org/10.1039/C8JA00269J). +The setup of the GUI to create this scheme can be found above. + +To save this figure, you can use the [floppy disk](https://en.wikipedia.org/wiki/Floppy_disk) +icon in the toolbar of the figure window. +The available formats can be found [here](https://matplotlib.org/stable/api/_as_gen/matplotlib.pyplot.savefig.html). +Recommended saving formats are `png` for pixel graphics and `svg` or `pdf` for vector graphics. + +## Saving and loading configurations + +If you want to save a given configuration, you can use the "Save Config" button. +The data will be saved as a `json` file. +You can open a saved file with any text editor and have a look, +but please note that bad things can happen if you change the file right there, +unless of course you know what you're doing. +The file should be fairly self-explanatory. + +To load a given configuration, you can use the "Load Config" button. +This will open a file dialog where you can select the file to 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"show_eV_axis": true, + "show_forbidden_transitions": "x-out", + "show_transition_strength": true } -} \ No newline at end of file +} From d95d0e327c78f323bf701e7d16d600db98eba6b0 Mon Sep 17 00:00:00 2001 From: Reto Trappitsch Date: Tue, 5 Mar 2024 09:44:20 +0100 Subject: [PATCH 3/3] Add API docs and example of plotter usage --- docs/api/gui.md | 3 +++ docs/api/index.md | 28 +++++++++++++++++++++++++++- docs/api/json_parser.md | 3 +++ docs/api/plotter.md | 3 +++ docs/api/utils.md | 3 +++ docs/img/gui_scheme.svg | 4 ++-- mkdocs.yml | 12 +++++++++++- pyproject.toml | 1 + requirements-dev.lock | 22 +++++++++++++++++++++- requirements.lock | 22 +++++++++++++++++++++- 10 files changed, 95 insertions(+), 6 deletions(-) create mode 100644 docs/api/gui.md create mode 100644 docs/api/json_parser.md create mode 100644 docs/api/plotter.md create mode 100644 docs/api/utils.md diff --git a/docs/api/gui.md b/docs/api/gui.md new file mode 100644 index 0000000..3ef1f36 --- /dev/null +++ b/docs/api/gui.md @@ -0,0 +1,3 @@ +# API Documentation for the GUI + +::: rimsschemedrawer.gui diff --git a/docs/api/index.md b/docs/api/index.md index 63a4237..616a2ca 100644 --- a/docs/api/index.md +++ b/docs/api/index.md @@ -23,5 +23,31 @@ pip install rimsschemedrawer[gui] In order to create a figure, you need to have an available dictionary that holds the information for a given scheme. +Let us first look at an example, where a configuration file is available. +You can find an example file +[here](https://github.com/RIMS-Code/RIMSSchemeDrawer/blob/main/examples/example_titanium.json). -tbd... +The following code snippet will create a figure for you that you can save. + +```python +from pathlib import Path + +from rimsschemedrawer import Plotter, json_reader + +# Load the configuration file +config_file = Path("path_to_your_config_file.json") +config = json_reader(config_file) + +# Plot the figure +plotter = Plotter(config) +fig = plotter.figure # returns a matplotlib figure + +# Save the figure +outname = Path("path_to_your_output_file.pdf") +fig.savefig(outname) +``` + +Of course, you can also create your own config dictionary. +To do so, please have a look at the example file given above. +If you need further examples, +you can create them by using the GUI and then save the configuration. diff --git a/docs/api/json_parser.md b/docs/api/json_parser.md new file mode 100644 index 0000000..f4a05d2 --- /dev/null +++ b/docs/api/json_parser.md @@ -0,0 +1,3 @@ +# JSON parser + +::: rimsschemedrawer.json_parser diff --git a/docs/api/plotter.md b/docs/api/plotter.md new file mode 100644 index 0000000..ab5ac14 --- /dev/null +++ b/docs/api/plotter.md @@ -0,0 +1,3 @@ +# Plotter + +::: rimsschemedrawer.plotter diff --git a/docs/api/utils.md b/docs/api/utils.md new file mode 100644 index 0000000..08ebc38 --- /dev/null +++ b/docs/api/utils.md @@ -0,0 +1,3 @@ +# Utilities + +::: rimsschemedrawer.utils diff --git a/docs/img/gui_scheme.svg b/docs/img/gui_scheme.svg index bc330d7..9d99a20 100644 --- a/docs/img/gui_scheme.svg +++ b/docs/img/gui_scheme.svg @@ -10,7 +10,7 @@ xml:space="preserve" inkscape:version="1.3.2 (091e20ef0f, 2023-11-25)" sodipodi:docname="gui_scheme.svg" - inkscape:export-filename="gui_overview.png" + inkscape:export-filename="gui_scheme.png" inkscape:export-xdpi="96" inkscape:export-ydpi="96" xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape" @@ -31,7 +31,7 @@ inkscape:cx="442.88943" inkscape:cy="103.7566" inkscape:window-width="3780" - inkscape:window-height="2083" + inkscape:window-height="1021" inkscape:window-x="56" inkscape:window-y="36" inkscape:window-maximized="0" diff --git a/mkdocs.yml b/mkdocs.yml index 3b0121c..dd8b6ac 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -39,7 +39,13 @@ markdown_extensions: plugins: - search - + - mkdocstrings: + handlers: + python: + options: + docstring_style: sphinx + show_symbol_type_heading: true + show_symbol_type_toc: true nav: - Home: index.md - Installation: install.md @@ -47,3 +53,7 @@ nav: - Development: dev.md - API: - Overview: api/index.md + - Plotter: api/plotter.md + - JSON Parser: api/json_parser.md + - Utilities: api/utils.md + - GUI: api/gui.md diff --git a/pyproject.toml b/pyproject.toml index 154b026..b266e4c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,6 +24,7 @@ gui = [ docs = [ "mkdocs>=1.5.3", "mkdocs-material>=9.5.12", + "mkdocstrings[python]>=0.24.1", ] [project.urls] diff --git a/requirements-dev.lock b/requirements-dev.lock index ef5ba9b..49bad37 100644 --- a/requirements-dev.lock +++ b/requirements-dev.lock @@ -18,7 +18,9 @@ charset-normalizer==3.3.2 # via requests click==8.1.7 # via mkdocs + # via mkdocstrings colorama==0.4.6 + # via griffe # via mkdocs-material contourpy==1.2.0 # via matplotlib @@ -30,6 +32,8 @@ fonttools==4.49.0 # via matplotlib ghp-import==2.1.0 # via mkdocs +griffe==0.41.3 + # via mkdocstrings-python hypothesis==6.98.13 idna==3.6 # via requests @@ -38,26 +42,40 @@ iniconfig==2.0.0 jinja2==3.1.3 # via mkdocs # via mkdocs-material + # via mkdocstrings kiwisolver==1.4.5 # via matplotlib markdown==3.5.2 # via mkdocs + # via mkdocs-autorefs # via mkdocs-material + # via mkdocstrings # via pymdown-extensions markupsafe==2.1.5 # via jinja2 # via mkdocs + # via mkdocs-autorefs + # via mkdocstrings matplotlib==3.8.3 # via rimsschemedrawer mergedeep==1.3.4 # via mkdocs mkdocs==1.5.3 + # via mkdocs-autorefs # via mkdocs-material + # via mkdocstrings # via rimsschemedrawer +mkdocs-autorefs==1.0.1 + # via mkdocstrings mkdocs-material==9.5.12 # via rimsschemedrawer mkdocs-material-extensions==1.3.1 # via mkdocs-material +mkdocstrings==0.24.1 + # via mkdocstrings-python + # via rimsschemedrawer +mkdocstrings-python==1.8.0 + # via mkdocstrings numpy==1.26.4 # via contourpy # via matplotlib @@ -75,12 +93,14 @@ pillow==10.2.0 # via matplotlib platformdirs==4.2.0 # via mkdocs + # via mkdocstrings pluggy==1.4.0 # via pytest pygments==2.17.2 # via mkdocs-material -pymdown-extensions==10.7 +pymdown-extensions==10.7.1 # via mkdocs-material + # via mkdocstrings pyparsing==3.1.1 # via matplotlib pyqt6==6.6.1 diff --git a/requirements.lock b/requirements.lock index 549a499..bce7979 100644 --- a/requirements.lock +++ b/requirements.lock @@ -16,7 +16,9 @@ charset-normalizer==3.3.2 # via requests click==8.1.7 # via mkdocs + # via mkdocstrings colorama==0.4.6 + # via griffe # via mkdocs-material contourpy==1.2.0 # via matplotlib @@ -26,31 +28,47 @@ fonttools==4.49.0 # via matplotlib ghp-import==2.1.0 # via mkdocs +griffe==0.41.3 + # via mkdocstrings-python idna==3.6 # via requests jinja2==3.1.3 # via mkdocs # via mkdocs-material + # via mkdocstrings kiwisolver==1.4.5 # via matplotlib markdown==3.5.2 # via mkdocs + # via mkdocs-autorefs # via mkdocs-material + # via mkdocstrings # via pymdown-extensions markupsafe==2.1.5 # via jinja2 # via mkdocs + # via mkdocs-autorefs + # via mkdocstrings matplotlib==3.8.3 # via rimsschemedrawer mergedeep==1.3.4 # via mkdocs mkdocs==1.5.3 + # via mkdocs-autorefs # via mkdocs-material + # via mkdocstrings # via rimsschemedrawer +mkdocs-autorefs==1.0.1 + # via mkdocstrings mkdocs-material==9.5.12 # via rimsschemedrawer mkdocs-material-extensions==1.3.1 # via mkdocs-material +mkdocstrings==0.24.1 + # via mkdocstrings-python + # via rimsschemedrawer +mkdocstrings-python==1.8.0 + # via mkdocstrings numpy==1.26.4 # via contourpy # via matplotlib @@ -67,10 +85,12 @@ pillow==10.2.0 # via matplotlib platformdirs==4.2.0 # via mkdocs + # via mkdocstrings pygments==2.17.2 # via mkdocs-material -pymdown-extensions==10.7 +pymdown-extensions==10.7.1 # via mkdocs-material + # via mkdocstrings pyparsing==3.1.1 # via matplotlib pyqt6==6.6.1