From 3a17b4c5d54ae335b2c31da592691745498146b6 Mon Sep 17 00:00:00 2001 From: Henrik Finsberg Date: Fri, 16 Feb 2024 22:36:05 +0100 Subject: [PATCH] Add latest version - more content and add jupyter-book --- .github/workflows/build_docs.yml | 19 +- .gitignore | 3 +- _config.yml | 42 + _toc.yml | 7 + docs/figures/cc-license-chart.png | Bin 125491 -> 0 bytes docs/figures/reasons-reproducibility.png | Bin 0 -> 177611 bytes docs/figures/reproducible-definition-grid.svg | 4940 ----------------- docs/intro.md | 132 +- docs/organizing.md | 145 +- docs/recording-computations.md | 226 + slides.md | 34 - 11 files changed, 534 insertions(+), 5014 deletions(-) create mode 100644 _config.yml create mode 100644 _toc.yml delete mode 100644 docs/figures/cc-license-chart.png create mode 100644 docs/figures/reasons-reproducibility.png delete mode 100644 docs/figures/reproducible-definition-grid.svg create mode 100644 docs/recording-computations.md delete mode 100644 slides.md diff --git a/.github/workflows/build_docs.yml b/.github/workflows/build_docs.yml index a6f7d36..71cd73a 100644 --- a/.github/workflows/build_docs.yml +++ b/.github/workflows/build_docs.yml @@ -19,6 +19,19 @@ jobs: - name: Checkout uses: actions/checkout@v4 + + - name: Setup python + uses: actions/setup-python@v4 + with: + python-version: '3.10' + + - name: Install dependencies + run: | + python3 -m pip install . + + - name: Build docs + run: jupyter book build . + - name: Use Node v18 uses: actions/setup-node@v4 with: @@ -26,8 +39,10 @@ jobs: - name: Build slides run: | - npx @marp-team/marp-cli slides.md --html -o ${{ env.PUBLISH_DIR }}/index.html - cp figures/*.png ${{ env.PUBLISH_DIR }}/ + for doc in $(ls docs/*.md); do + npx @marp-team/marp-cli ${doc} --html -o ${{ env.PUBLISH_DIR }}/$(basename ${doc::-3})-slides.html + done + cp -r docs/figures ${{ env.PUBLISH_DIR }}/ - name: Upload artifact uses: actions/upload-artifact@v3 diff --git a/.gitignore b/.gitignore index 35f0094..0c50075 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,2 @@ -slides.html +.DS_Store +*.html diff --git a/_config.yml b/_config.yml new file mode 100644 index 0000000..d306217 --- /dev/null +++ b/_config.yml @@ -0,0 +1,42 @@ +# Book settings +# Learn more at https://jupyterbook.org/customize/config.html + +title: PhD Retreat 19.03.2024 +author: Henrik Finsberg +logo: "docs/figures/logo.png" +copyright: "2024" +only_build_toc_files: true + + +execute: + execute_notebooks: cache + timeout: 3000 + +# Information about where the book exists on the web +repository: + url: https://github.com/scientificcomputing/phd-retreat-190324 # Online location of your book + branch: main + + +html: + use_issues_button: true + use_repository_button: true + +parse: + myst_enable_extensions: + - amsmath + - dollarmath + - linkify + - html_image + +sphinx: + + config: + html_last_updated_fmt: "%b %d, %Y" + + extra_extensions: + - 'sphinx.ext.autodoc' + - 'sphinx.ext.napoleon' + - 'sphinx.ext.viewcode' + 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_N%4H#ngBSDUSBb#~;k|0a0X*#&uw$qv)TiUPWoM~rIegY9x9=NV-n zqgmcfi#k-=3{x5n;MBCeKK$>yC;&wS$1!WM8l`hf_Gl<~`6lPP(n5%+E~+!i!B4RH^%c?PgPvtlxSdqzd^-fldd_N{9>6wMF-oEYNWXZPdD z7O%M}n)g=K{?DW=75Pu2Si9HiaVKOd+oFe)RDe@qKea=U+gz6x}?5wYHU&fyk>bQ^V>->>y``yKC*727^tSeO95xPR;?)0&EP8p z9loT^R@?P6O4aP2?(kn>DS)>0wuB2mwvq#EoNY;taZeJ&9XrC*HMnCk?2PzsLHzk+ z2Cw;dwYNj7fBw>pp!t{TlL;k1_HGB@zRUZcK5D2?7?qT6l=j!Z{gA2e0!D&taN4m5cVz3IX&jgY#(LMo;(tB^o%U2n^qr0V`DAI9m`{8DV%%Sh z3;6i|8siSk=|p(_UgzCK_%}j9qj3=#jeju^X8-W#0)PGqKr(O+|3iuXvw#9a`#teL z4DG+c{O?~+xdd?cNfJ@$uc-0gVhv_Hw#w)Jnj`fu;{D%41+MY{EpZ7Al<0pT#^25P z1UFDVj8#2hKOf300AR$Fauo1$7k literal 0 HcmV?d00001 diff --git a/docs/figures/reproducible-definition-grid.svg b/docs/figures/reproducible-definition-grid.svg deleted file mode 100644 index 1b80c01..0000000 --- a/docs/figures/reproducible-definition-grid.svg +++ /dev/null @@ -1,4940 +0,0 @@ - - - -Reproducible Definition - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -Reproducible Definition2023-05-03CC-BY 4.0The Turing Wayscriberia, da5nsy, Richard J. Actonscriberia http://www.scriberia.co.uk/https://github.com/the-turing-way/the-turing-way/blob/main/book/website/figures/reproducible-definition-grid.svgEnglish (UK)reproducible; definition; replicable; generalisable; robust; data analysis; open science; open life science; the turing wayAlt Text: Grid with the characteristics of: Reproducible; same data, same analysis. Replicable; different data, same analysis. Robust; same data, different analysis. And generalisable; different data, different analysis; Research diff --git a/docs/intro.md b/docs/intro.md index 542c9d4..332d338 100644 --- a/docs/intro.md +++ b/docs/intro.md @@ -21,6 +21,14 @@ Henrik Finsberg --- + + +![w:700 center](figures/repro_steps.jpeg) +

Image is used under a CC-BY 4.0 license. https://twitter.com/HeidiBaya/status/1579385587865649153.

+ +--- ## Plan this workshop @@ -31,12 +39,14 @@ Henrik Finsberg - Break --- -- Recording computational steps (10 minutes) - - Exercise (20 minutes) - Recording dependencies (10 minutes) - Exercise (20 minutes) - Break - Recording environment (docker) +- Recording computational steps (10 minutes) + - Exercise (20 minutes) +- Verifying computations using tests + - Exercise (10) - Automation with GitHub workflows - Example papers @@ -48,4 +58,120 @@ Henrik Finsberg - https://github.com/scientificcomputing/phd-retreat-190324 - https://scientificcomputing.github.io/phd-retreat-190324 -Partly based on material from https://coderefinery.github.io/reproducible-research/ +Based on material from +- +- https://coderefinery.github.io/reproducible-research/ +- https://the-turing-way.netlify.app/reproducible-research/reproducible-research + +--- + +## Scenario 1 + +- You have submitted your first paper to a journal +- One of the reviewers asks for new figures and some additional analysis +- You rerun the analysis but you are unable to recreate the figures from the initial submission + +* Alternative version: A new PhD student starts, and will be building upon previous work done by you + +--- + +![bg fit](figures/research_comic_phd.gif) + + +--- + +![w:700 center](figures/reproducibility_nature.jpg) +

Baker, M. 1,500 scientists lift the lid on reproducibility. Nature 533, 452–454 (2016). https://doi.org/10.1038/533452a.

+ +--- + +## A reproducible article needs a good foundation + + +![w:700 center](figures/repro-pyramid.png) +

Steeves, Vicky (2017) in “Reproducibility Librarianship,” Collaborative Librarianship: Vol. 9: Iss. 2, Article 4. Available at: https://digitalcommons.du.edu/collaborativelibrarianship/vol9/iss2/4]

+ + +--- + +## Discussion + +- Did you find any issues while trying to reproduce the article that was handed out? +- What was missing? + +--- + +## What is reproducibility? + + + +* A result is reproducible when the same analysis steps performed on the same dataset consistently produces the same answer. +* Same data + Same code -> Same results + + +--- + + + +![w:700 center](figures/reproducible-matrix.jpg) + +

Taken from https://the-turing-way.netlify.app/reproducible-research/overview/overview-definitions under a CC-BY 4.0 license

+ + +--- + +## Advantage of working reproducible? + + + +--- + +## Advantage of working reproducible? + + + +![w:700 center](figures/reasons-reproducibility.png) + +

Taken from https://the-turing-way.netlify.app/reproducible-research/overview/overview-benefit under a CC-BY 4.0 license

+ + +--- + +![bg fit](figures/help-you-of-the-future.png) + +--- + +## Barriers to reproducibility + + + +* Why is it so hard to make research reproducible? + + +--- + + +![w:700 center](figures/barriers-reproducibility.png) + +

Used under a CC-BY 4.0 license. DOI: 10.5281/zenodo.2669547.#

diff --git a/docs/organizing.md b/docs/organizing.md index 2aba191..a1f9d60 100644 --- a/docs/organizing.md +++ b/docs/organizing.md @@ -44,7 +44,6 @@ benefits of using version control ![w:700 center](figures/git_stage_commit.svg)

Image is used under a CC-BY 4.0 license. https://coderefinery.github.io/git-intro/basics/.

---- --- @@ -100,60 +99,138 @@ python3 -m cookiecutter gh:scientificcomputing/generate-paper ``` research_paper_1 -├── CITATION.cff # Info about how to cite your project -├── LICENSE # The license -├── README.md # What the user should read first -├── _config.yml # Configurations for docs -├── _toc.yml # Table of contents for docs -├── code # Where to put your code -│ └── README.md # Description of the code -├── cspell.config.yaml # Dictionary for spell checker -├── data # Where to put your data -│ └── README.md # Description of the data +├── .gitignore # List files to be excluded from git +├── .github # Automated workflows with GitHub actions +├── .pre-commit-config.yaml # Pre-commit hooks +├── CITATION.cff # Info about how to cite your project +├── LICENSE # The license +├── README.md # What the user should read first +├── _config.yml # Configurations for docs +├── _toc.yml # Table of contents for docs +├── code # Where to put your code +│ └── README.md # Description of the code +├── cspell.config.yaml # Dictionary for spell checker +├── data # Where to put your data +│ └── README.md # Description of the data ├── docker -│ └── Dockerfile # The docker file -├── docs # Where to put your docs -│ ├── logo.png # Simula Logo to put in documentation -│ └── references.bib # Where to put your references -├── environment.yml # Conda dependencies -└── pyproject.toml # Python metadata and dependencies +│ └── Dockerfile # The docker file +├── docs # Where to put your docs +│ ├── logo.png # Simula Logo to put in documentation +│ └── references.bib # Where to put your references +├── environment.yml # Conda dependencies +└── pyproject.toml # Python metadata and dependencies ``` --- +## Personal preference + +- I usually just copy files from an existing project that I have locally and edit the files + +--- + ## What is GitHub? * A place to host your remote repositories * To make it easier to collaborate with others -* To keep a backup (on GitHub) +* To keep a backup * Create repositories under your group's GitHub organization (this will make it easier if you are unavailable) - https://github.com/scientificcomputing - https://github.com/ComputationalPhysiology --- -## Code review process -* Open issue describing the problem. Use the issue tracker to discuss whether this needs to be solved. -* Clone (or fork) the repository -* Create a new branch (e.g `git checkout -b finsberg/fix-typo-in-readme`) -* Push your changes to this new branch -* Create a pull request, refer to the issue and continue the discussion +## Versioning + +* When you think that your code is ready for external users, it is time to create your first release +* Your code should get a version number. +* Create a release when you submit your paper. +* `MAJOR.MINOR.MICRO` +* Specify the version number in `pyproject.toml` +* Semantic or Calendar based versioning --- +## Calendar based versioning -## Setting up your first project +https://calver.org -- Templates - - Copy all files from an existing repository - - https://github.com/scientificcomputing/example-paper - - https://github.com/scientificcomputing/example-paper-fenics +- YEAR.MONTH.DAY +- YEAR.MONTH.NUMBER +- YEAR.NUMBER +- ... +- e.g 2023.11.4 -- Cookiecutters - - Script that generate the files based on a few questions - - https://github.com/scientificcomputing/generate-paper - - https://github.com/scientific-python/cookie - - https://www.cookiecutter.io/templates + +--- + +## Semantic versioning + +https://semver.org + +- `major.minor.micro` e.g `0.1.2` +- Bump micro / patch: Bug fixes not affecting the API +- Bump minor: Backward compatible API additions/changes +- Bump major: Backward incompatible API changes +- Typically start with `0` major version and bump to `1` when ready for users. +--- + +## Publish a new release + +* Bump version in `pyproject.toml` +* Create a git tag once you have bumped the version + ``` + git tag v0.1.2 + git push --tags + ``` +* Create a release on GitHub and write a changelog + - It is also possible to create a tag during this step + +--- + + +## Write a changelog + +* List the notable changes since the previous release + - For the first release you don't need a changelog + +* Information about changes are important for the users + +* https://keepachangelog.com/en/1.0.0/ + +--- + +## Tools for managing versions and tags + +- [`bump-my-version`](https://github.com/callowayproject/bump-my-version) +- [`tbump`](https://github.com/your-tools/tbump) + + +--- + +## Demo / Exercise: bump the version + +- Change the version of your paper +- Create a new tag and release + +--- + +## Licenses + +- What can other users do with the material in your repository? +- No license means the nobody can use, copy, distribute, or modify the work without consent from the author +* Add a file called LICENSE to your repository. Go to GitHub, click "Add file" and type the name `LICENSE` and GitHub will provide you with some options + +--- + +## What license to choose? + +- MIT: Permissive - Others can use your code in any way, and you will not be sued if the software doesn't work (recommended in most cases) +- GPL: Copyleft - derivative work must use the same license - good way to embrace open source but often problematic for commercial companies +- LGPL: Similar to GPL but software can be used under different license +- CC-BY-4.0 - Typically used for creative work (most journals use this) + +https://choosealicense.com --- diff --git a/docs/recording-computations.md b/docs/recording-computations.md new file mode 100644 index 0000000..dc3fb0f --- /dev/null +++ b/docs/recording-computations.md @@ -0,0 +1,226 @@ +--- +theme: default +paginate: true +header: 'Open Science and reproducibility' +footer: 'Recording computational steps - 19.03.24 - Henrik Finsberg' +size: 16:9 +style: | + .small-text { + font-size: 0.55rem; + } +html: true +marp: true +--- + +# Recording computational steps + +--- + +## Analysis can usually be divided into steps + +1. Preprocessing of data + - Getting data into the right format + - Creating meshes + + +2. Running the main analysis + - Running simulations + - Training a model + +--- + +3. Postprocessing + - Extracting results + - Creating tables + - Creating figures + +* You should make sure that these steps are documented well and preferably automated + +--- + +## Example workflow + +``` +├── LICENSE +├── README.md +├── code +│ ├── run-preprocess.py +│ ├── run-analysis.py +│ └── run-postprocess.py +├── raw_data +│ └── raw_data.txt +└── requirements.txt +``` +``` +python3 code/run-preprocess.py raw_data/raw_data.txt -o data +python3 code/run-analysis.py data -o results +python3 code/run-postprocess results -o figures +``` + +--- + +## Creating scripts that can take command line arguments + +It is a good idea to make it possible to pass arguments + +- Makes it easy to change directories +- Makes it easy to run on clusters where the paths might not be relative + +--- + +## Tools to create automated workflows + +**bash** +Create script balled `run_all_experiments.sh` +```bash +for file in file1 file2; do + python3 code/run-preprocess.py raw_data/${file}.txt -o data/${file}.csv + python3 code/run-analysis.py data/${file}.csv -o results/${file}.csv + python3 code/run-postprocess results/${file}.csv -o figures/${file}.png +done +``` + +--- + +## Tools to create automated workflows + +**python** +Create script balled `run_all_experiments.py` +```python +import subprocess as sp + +for file in ["file1", "file2"]: + sp.run(["python3", "code/run-preprocess.py", f"raw_data/{file}.txt", "-o", f"data/{file}.csv"]) + sp.run(["python3", "code/run-analysis.py", f"data/{file}.csv", "-o", "results/{file}.csv"]) + sp.run(["python3", "code/run-postprocess", f"results/{file}.csv", "-o", "figures/{file}.png"]) +``` + +--- + +## Other workflow tools + +- `make` using [`Makefile`](https://makefiletutorial.com) +- [Snakemake](https://snakemake.readthedocs.io/en/stable/tutorial/tutorial.html) + - also checkout https://coderefinery.github.io/reproducible-research/workflow-management/ + +--- + +## Exercise: + +Visit: https://github.com/finsberg/word-count + +- Create a new repository using this template (i.e click `Use this template`) +- Clone the repository locally + +``` +├── LICENSE +├── README.md +├── code +│ ├── count.py +│ └── plot.py +├── data +│ ├── LICENSE_TEXTS.md +│ ├── abyss.txt +│ ├── isles.txt +│ ├── last.txt +│ └── sierra.txt +├── environment.yml +├── requirements.in +└── requirements.txt +``` + +--- + +- Create an environment and install the dependencies + - Instructions are written in the README file + +- Do Exercise 1 + + +--- + +## Verifying computations using tests + +It is essential that we know that our program is working correctly + +```python +# src/code.py + +def find_first_word_that_starts_with(wordlist: list[str], starts_with: str) -> str | None: + + for word in wordlist: + if word.startswith(starts_with): + return word + return None +``` + +```python +# tests/test_code.py + +def test_find_first_word_that_starts_with(): + lst = ["This is a test"] + assert find_first_word_that_starts_with(lst, "t") == "Test" +``` + +--- + +## Use `pytest` to run tests in python + +Install pytest +``` +python3 -m pip install pytest +``` + +Run pytest +``` +python3 -m pytest +``` +This will search for all files starting or ending with `test` and run all functions in those files that starts with `test` + + +--- + +## Exercise 2: + +Add tests to the word count example. + +Create a folder called `tests` and a files inside it called `test_word_count` + + +--- + +## Hard to write tests? + +If you find it hard to write tests, if might be a sign that you should refactor your code. It is a good habit to write the tests before writing the actual code. That forces you to think about how your code can be used from the "outside". This is called test-driven development (TDD) + +--- + +## How to write a test for this code? + +```python +def run_analysis(): + + data = "data/data.txt" + ... + # Do a lof of analysis which generates a numpy array results + ... + numpy.save("results.npy", results) +``` + +Note: You are confident that the results are correct so we just want to make sure that if we change any code in the analysis (or something else), then the results remains the same + +--- + +## Poor mans tests + +1. Run the analysis once. This will create a file `results.npy` +2. Change name of that file from `results.npy` to `expected_results.npy` +3. Write the test + ```python + def test_run_analysis(): + expected_results = numpy.load("expected_results.npy") + run_analysis() + results = numpy.load("results.npy") + assert results == expected_results + +But ideally you should split the code into smaller functions and tests them one by one. diff --git a/slides.md b/slides.md deleted file mode 100644 index 8f823a4..0000000 --- a/slides.md +++ /dev/null @@ -1,34 +0,0 @@ ---- -theme: default -paginate: true -header: 'Open Science and reproducibility' -footer: '19.03.24 - Henrik Finsberg' -size: 16:9 -style: | - .small-text { - font-size: 0.55rem; - } -html: true -marp: true ---- - -# PhD Retreat: Open Science and reproducibility - -19.03.24 - - -Henrik Finsberg - ---- - - - -## Plan this workshop -TBW - ---- - -## Material from the workshop - -- https://github.com/scientificcomputing/phd-retreat-190324 -- https://scientificcomputing.github.io/phd-retreat-190324