diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..887a2c18 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# SCM syntax highlighting & preventing 3-way merges +pixi.lock merge=binary linguist-language=YAML linguist-generated=true diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index f07113f4..10b0ff54 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -5,32 +5,30 @@ on: push: branches: - main + pull_request: + types: + - opened + - synchronize + - reopened # This job installs dependencies, builds the book, and pushes it to `gh-pages` jobs: deploy-book: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - name: checkout + uses: actions/checkout@v6 + with: { submodules: recursive } + - uses: prefix-dev/setup-pixi@v0.9.3 + with: { pixi-version: v0.63.1 } + - name: Build the book + run: | + cd book + pixi run -e dev jupyter-book build - # Install dependencies - - name: Set up Python 3.11 - uses: actions/setup-python@v4 - with: - python-version: 3.11 - - - name: Install dependencies - run: | - pip install -r requirements.txt - - # Build the book - - name: Build the book - run: | - jupyter-book build book - - # Push the book's HTML to github-pages - - name: GitHub Pages action - uses: peaceiris/actions-gh-pages@v3.9.3 - with: - github_token: ${{ secrets.GITHUB_TOKEN }} - publish_dir: book/_build/html + # Push the book's HTML to github-pages + - name: GitHub Pages action + uses: peaceiris/actions-gh-pages@v3.9.3 + with: + github_token: ${{ secrets.GITHUB_TOKEN }} + publish_dir: book/_build/html diff --git a/.gitignore b/.gitignore index eab23e91..237f4677 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,24 @@ .idea .DS_Store -book/_build book/manipulations/hiddensettings.py book/howtos/inchikeys.md book/.DS_Store +book/nul Pipfile.lock + +# generated data from tests and builds +book/usecases/uvvis_metadata.png +book/_build +book/conformer1.txt +book/conformer2.txt +book/manipulations/.excel_import.md.bak + +# pixi environments +.pixi/* +!.pixi/config.toml + +# MyST build outputs +_build + +# Jupyter Notebook +.ipynb_checkpoints diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 41182574..3b7f8bb9 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -2,10 +2,73 @@ We welcome all community contributions to this work, whether it be a minor typo correction or a complex demonstration notebook. There are a variety of ways you can help improve this resource, including: -# Issues +## Issues If you spot something wrong or missing, please let us know through an [issue](https://github.com/IUPAC/WFChemCookbook/issues). No coding required. Just drop a line so we can follow up and make sure the resource is even better for the next person who comes along. -# Pull Requests +## Pull Requests -More advanced practitioners should consider putting together a [pull request](https://github.com/IUPAC/WFChemCookbook/pulls). Direct contributions are the fastest way to improve this work, whether it be because there's a quick editorial improvement or because we're missing the latest, greatest library. +More advanced practitioners should consider putting together a [pull request](https://github.com/IUPAC/WFChemCookbook/pulls). Direct contributions are the fastest way to improve this work, whether it be because there's a quick editorial improvement or because we're missing the latest, greatest library. + +## Installation + +This project can be downloaded directly from the repository website or via + +```sh .noeval +git clone git@github.com:IUPAC/WFChemCookbook.git +``` + +Install [pixi](https://pixi.prefix.dev/dev/installation/) and install the dependencies via pixi. + +```sh .noeval +pixi install +``` + +To explore the cookbook locally run: + +```sh .noeval +pixi run serve +``` + +### Further pixi tasks + +Add a module: + +```sh .noeval +pixi add +``` + +or + +```sh .noeval +pixi add --pypi +``` + +Install packages + +```sh .noeval +pixi run install +``` + +Clean cached packages + +```sh .noeval +pixi run clean +``` + +Build the website (without serving) and check for broken links + +```sh .noeval +pixi run build +``` + +If nothing works it is sometimes helpful to delete the `pixi.lock` file and clean the `.pixi` folder + +The cache of the jupyter book build can be cleared (deletes `book/_build` folder) + +TODO:: The build option "should" execute the notebooks and raise errors. This does not seem to work properly. +In addition the validity of links is checked. + +```sh .noeval +pixi run execute +``` diff --git a/Pipfile b/Pipfile deleted file mode 100644 index e9d36313..00000000 --- a/Pipfile +++ /dev/null @@ -1,32 +0,0 @@ -[[source]] -url = "https://pypi.org/simple" -verify_ssl = true -name = "pypi" - -[packages] -ghp-import = ">=2.1" -jupyter = "==1.0.0" -jupyter-book = ">=0.15" -jupyter-cache = ">=0.2,<1.0" -matplotlib = ">=3.8" -docutils = ">=0.17.0,<0.20" -openbabel-wheel = ">=3.1" -rdkit = ">=2024.9.1" -numpy = ">=1.26" -jcamp = ">=1.2" -sphinx = ">=6.2.0" -sphinxcontrib-applehelp = "==1.0.8" -nbmake = ">=1.4" -nbclient = ">=0.6.8,<0.7" -pyparsing = ">=3.0,<3.1" -mdit-py-plugins = ">0.3,<0.4" -Jinja2 = ">=3.1.3" -pandas = "*" -seaborn = "*" -JupyterLab = ">=4.0.11" -IPython = "*" - -[dev-packages] - -[requires] -python_version = "3.12" \ No newline at end of file diff --git a/README.md b/README.md index cbf2a34d..81cf5c9f 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,5 @@ # IUPAC FAIR Chemistry Cookbook + The IUPAC FAIR Chemistry Cookbook is an open, collaborate, community focused resource on how to work with FAIR data in chemistry. FAIR means findable, accessible, interoperable, and reusable and is the new paradigm for how chemists should share their data. @@ -8,10 +9,6 @@ See the [cookbook](https://iupac.github.io/WFChemCookbook/) for a user-friendly, The contents of this repository are designed to use the [Jupyter Book](https://jupyterbook.org/) framework to generate a simple to navigate and easy to maintain set of reference materials for getting started leveraging common and powerful chemical information tooling. -## Developer instructions - -See the [contributing guide](./CONTRIBUTING.md). - ## About this project The Committee on Data of the International Science Council ([CODATA](https://codata.org/)) and the Research Data Alliance ([RDA](https://rd-alliance.org/)) have recently launched the [WorldFAIR Initiative](https://worldfair-project.eu/) to advance implementation of the [FAIR data principles](https://force11.org/info/the-fair-data-principles/) within and across research domains. @@ -24,3 +21,27 @@ All presented code should execute as written, and if it does not please [let us General purpose software engineering strategies and techniques (_e.g._, Python language semantics, branch management in Git) are out of scope for this reference material, but an effort will be made to reference relevant external materials. *WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.* + +## Contributing + +See the [contributing guide](./CONTRIBUTING.md) with further information on how to contribute to this project, as wells as installation and development instructions. + +## Installation + +This project can be downloaded directly from the repository website or via + +```sh .noeval +git clone git@github.com:theoechem/article_MAHE_2024_IL_pitfalls.git +``` + +Install [pixi](https://pixi.prefix.dev/dev/installation/) and install the dependencies via pixi. + +```sh .noeval +pixi install +``` + +To explore the Jupyter notebooks in `book` interactively use your favorite IDE or start jupyter via: + +```sh .noeval +pixi run jupyter lab +``` diff --git a/book/_config.yml b/book/_config.yml deleted file mode 100644 index c8b4c154..00000000 --- a/book/_config.yml +++ /dev/null @@ -1,59 +0,0 @@ -# Book settings -# Learn more at https://jupyterbook.org/customize/config.html - -title: IUPAC FAIR Chemistry Cookbook -author: IUPAC WorldFAIR Chemistry D3.2 Project -logo: static/img/iupac_and_wf.jpg - -# force re-execution of notebooks on each build. -# see https://jupyterbook.org/content/execute.html -execute: - execute_notebooks: force - -# define the name of the latex output file for PDF builds -latex: - latex_documents: - targetname: book.tex - -# add a bibtex file so that we can create citations -bibtex_bibfiles: - - references.bib - -# information about where the book exists on the web -repository: - url: https://github.com/IUPAC/WFChemCookbook # Online location of your book - path_to_book: book # Optional path to your book, relative to the repository root - branch: main # Which branch of the repository should be used when creating links (optional) - -# add Binder and Google colab launch buttons -launch_buttons: - binderhub_url: "https://mybinder.org" - colab_url: "https://colab.research.google.com" - -# add GitHub buttons to your book -# See https://jupyterbook.org/customize/config.html#add-a-link-to-your-repository -html: - use_issues_button: true - use_repository_button: true - home_page_in_navbar: false - extra_footer: | - Licenses: See the "About this..." section in a page for the per resource license. Default license is CC BY-SA 4.0.
- EU funded
- WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41
- Coordination and Support Action under Grant Agreement No. 101058393. - - -sphinx: - config: - html_show_copyright: false - html_js_files: [ 'js/matomo.js' ] - html_static_path: [ 'static' ] - -# add parse options to distinguish internal and external files -parse: - myst_url_schemes: [mailto, http, https] - myst_enable_extensions: - - html_image - -# new feature? -only_build_toc_files: true \ No newline at end of file diff --git a/book/_toc.yml b/book/_toc.yml deleted file mode 100644 index 75c7e428..00000000 --- a/book/_toc.yml +++ /dev/null @@ -1,67 +0,0 @@ -# IFCC table of contents structure -# Learn more at https://jupyterbook.org/customize/toc.html - -format: jb-book -root: intro -parts: - - caption: Introduction - chapters: - - file: about_cookbook - title: About this Cookbook - - file: use_cookbook - - file: contributions - - file: feedback - - caption: The FAIR Chemistry Cookbook - chapters: - - file: cooking - title: The Joy of FAIR - sections: - - file: techniques - title: FAIR Techniques - - file: tools - title: Tools & Web Services - sections: - - glob: tools/* - - file: data_sources - title: Data Sources - sections: - - file: datasources/goldbook_api - title: "Terminology: The IUPAC Gold Book" - - file: datasources/cas_commonchem - - file: datasources/pubchem - sections: - - file: datasources/pubchem_pugrest - title: PubChem PUG-REST - sections: - - file: datasources/pubchem_pugrest1 - - file: datasources/pubchem_pugrest2 - - file: datasources/pubchem_pugrest3 - - file: datasources/pubchem_pugview - title: PubChem PUG-View - - file: datasources/pubchem_ptable - title: PubChem Periodic Table - - file: manipulations - title: Data Manipulations - sections: - - file: manipulations/computing_inchis - - file: manipulations/dataset_search - - file: manipulations/excel_import - title: Importing data into Excel - - file: manipulations/gsheets_citations - title: Importing data into Google Sheets - - file: manipulations/using_inchi - title: Annotation with InChIs - - file: usecases - title: Use Cases & Workflows - sections: - - glob: usecases/* - - caption: Reference - chapters: - - file: about_project - title: About this project - sections: - - file: contributors - - file: development - - file: worldfair - - file: glossary - - file: bibliography diff --git a/book/myst.yml b/book/myst.yml new file mode 100644 index 00000000..7915e823 --- /dev/null +++ b/book/myst.yml @@ -0,0 +1,86 @@ +version: 1 +project: + title: IUPAC FAIR Chemistry Cookbook + authors: + - name: IUPAC WorldFAIR Chemistry D3.2 Project + github: IUPAC/WFChemCookbook + thebe: + binder: + repo: IUPAC/WFChemCookbook + provider: github + url: https://mybinder.org + ref: main + bibliography: + - references.bib + exports: + - format: pdf + template: plain_latex_book + output: exports/book.pdf + toc: + - file: intro.md + - title: Introduction + children: + - file: about_cookbook.md + title: About this Cookbook + - file: use_cookbook.md + - file: contributions.md + - file: feedback.md + - title: The FAIR Chemistry Cookbook + children: + - file: cooking.md + title: The Joy of FAIR + children: + - file: techniques.md + title: FAIR Techniques + - file: tools.md + title: Tools & Web Services + children: + - pattern: tools/* + - file: data_sources.md + title: Data Sources + children: + - file: datasources/goldbook_api.ipynb + title: 'Terminology: The IUPAC Gold Book' + - file: datasources/cas_commonchem.ipynb + - file: datasources/pubchem.md + children: + - file: datasources/pubchem_pugrest.md + title: PubChem PUG-REST + children: + - file: datasources/pubchem_pugrest1.ipynb + - file: datasources/pubchem_pugrest2.ipynb + - file: datasources/pubchem_pugrest3.ipynb + - file: datasources/pubchem_pugview.ipynb + title: PubChem PUG-View + - file: datasources/pubchem_ptable.ipynb + title: PubChem Periodic Table + - file: manipulations.md + title: Data Manipulations + children: + - file: manipulations/computing_inchis.ipynb + - file: manipulations/dataset_search.ipynb + - file: manipulations/excel_import.md + title: Importing data into Excel + - file: manipulations/gsheets_citations.md + title: Importing data into Google Sheets + - file: manipulations/using_inchi.md + title: Annotation with InChIs + - file: usecases.md + title: Use Cases & Workflows + children: + - pattern: usecases/* + - title: Reference + children: + - file: about_project.md + title: About this project + children: + - file: contributors.md + - file: development.md + - file: worldfair.md + - file: glossary.md + - file: bibliography.md +site: + options: + logo: static/img/iupac_and_wf.jpg + folders: true + template: book-theme diff --git a/book/usecases/uvvis_metadata_fig.png b/book/usecases/uvvis_metadata_fig.png deleted file mode 100644 index b5b09839..00000000 Binary files a/book/usecases/uvvis_metadata_fig.png and /dev/null differ diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 00000000..cee3eeb2 --- /dev/null +++ b/pixi.lock @@ 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>=1.3.1,<2.0a0 + license: BSD-3-Clause + license_family: BSD + purls: [] + size: 388453 + timestamp: 1764777142545 diff --git a/pixi.toml b/pixi.toml new file mode 100644 index 00000000..14e3b88f --- /dev/null +++ b/pixi.toml @@ -0,0 +1,63 @@ +[workspace] +channels = ["conda-forge"] +name = "WFChemCookbook" +platforms = ["linux-64", "linux-aarch64", "osx-64", "osx-arm64", "win-64"] +version = "0.1.0" + +[environments] +python-310 = ["python-310"] +python-311 = ["python-311"] +python-312 = ["python-312"] +python-313 = ["python-313"] +python-314 = ["python-314"] +dev = ["dev", "doc"] + +[dependencies] +matplotlib = ">=3.10.8,<4" +numpy = ">=2.2.6,<3" +pandas = ">=2.3.3,<3" +pip = ">=25.0,<26" +python = "*" +rdkit = ">=2025.9.4,<2026" +seaborn = ">=0.13.2,<0.14" + +[pypi-dependencies] +# jcamp = ">=1,<2" +# workaround until release of https://github.com/nzhagen/jcamp/commit/2a6c43147eb8863310b6e299a1ce54e28013a97c +jcamp = { git = "https://github.com/nzhagen/jcamp.git", branch = "master" } + +[feature.python-310.dependencies] +python = "3.10.*" + +[feature.python-311.dependencies] +python = "3.11.*" + +[feature.python-312.dependencies] +python = "3.12.*" + +[feature.python-313.dependencies] +python = "3.13.*" + +[feature.python-314.dependencies] +python = "3.14.*" + +[feature.dev.dependencies] +jupyterlab = ">=4.3.4,<5" +nbclient = "*" +pixi-kernel = "*" +pip = "*" +conda = "*" + +[feature.doc.dependencies] +jupytext = "*" +jupyter-book = "*" +ipykernel = "*" +myst-parser = "*" +myst-nb = "*" +mystmd = "*" + +[feature.doc.tasks] +execute = "cd book && myst build --execute --strict --check-links" +build = "cd book && myst build --strict --check-links" +serve = "cd book && jupyter-book start " +clean = "cd book && rm -rf _build" diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index ae88fd4c..00000000 --- a/requirements.txt +++ /dev/null @@ -1,155 +0,0 @@ -accessible-pygments==0.0.5 -alabaster==0.7.16 -anyio==4.7.0 -appnope==0.1.4 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