From a4f021526cf6b5a9e79dcb6920dc0941b7a855f9 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 27 Jan 2023 13:19:00 -0500 Subject: [PATCH 1/2] Updating to the standard SEAMM workflows for GitHub actions --- .github/workflows/BranchCI.yaml | 48 ++------------ .github/workflows/CI.yaml | 81 ++--------------------- .github/workflows/Release.yaml | 114 ++------------------------------ 3 files changed, 17 insertions(+), 226 deletions(-) diff --git a/.github/workflows/BranchCI.yaml b/.github/workflows/BranchCI.yaml index 3a56769..2b9e25a 100644 --- a/.github/workflows/BranchCI.yaml +++ b/.github/workflows/BranchCI.yaml @@ -4,47 +4,11 @@ on: push: branches-ignore: - 'main' + - 'master' jobs: - light-ci: - name: Lint ubuntu-latest Py3.9 - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v1 - - name: Additional info about the build - shell: bash - run: | - uname -a - df -h - ulimit -a - # More info on options: https://github.com/conda-incubator/setup-miniconda - - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: 3.9 - environment-file: devtools/conda-envs/test_env.yaml - activate-environment: test - auto-update-conda: false - auto-activate-base: false - show-channel-urls: true - - name: Install package - # conda setup requires this special shell - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Run linters - shell: bash -l {0} - run: | - black --extend-exclude '_version.py' --check --diff read_structure_step tests - flake8 read_structure_step tests - - name: Run tests - shell: bash -l {0} - run: | - pytest -v --cov=read_structure_step --cov-report=xml --color=yes tests/ - - name: CodeCov - uses: codecov/codecov-action@v2 - with: - file: ./coverage.xml - flags: unittests - name: codecov-ubuntu-latest-py3.9 - + branch-ci: + name: Branch CI + uses: molssi-seamm/devops/.github/workflows/BranchCI.yaml@main + with: + src : read_structure_step diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index cbdef34..aa306f0 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -7,81 +7,10 @@ on: pull_request: branches: - "main" - schedule: - # Run by default Sunday morning at 3:30: - # Scheduled workflows run on the latest commit on the default or base branch. - # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) - - cron: "30 3 * * 0" jobs: - lint: - name: Lint ubuntu-latest Py3.9 - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v1 - - name: Additional info about the build - shell: bash - run: | - uname -a - df -h - ulimit -a - # More info on options: https://github.com/conda-incubator/setup-miniconda - - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: 3.9 - environment-file: devtools/conda-envs/test_env.yaml - activate-environment: test - auto-update-conda: false - auto-activate-base: false - show-channel-urls: true - - name: Install package - # conda setup requires this special shell - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Run linters - shell: bash -l {0} - run: | - black --extend-exclude '_version.py' --check --diff read_structure_step tests - flake8 read_structure_step tests - - test: - name: Test ${{ matrix.os }} Py${{ matrix.python-version }} - runs-on: ${{ matrix.os }} - needs: lint - strategy: - matrix: - os: [macOS-latest, ubuntu-latest] - python-version: [3.8, 3.9] - steps: - - uses: actions/checkout@v1 - - name: Additional info about the build - shell: bash - run: | - uname -a - df -h - ulimit -a - - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: ${{ matrix.python-version }} - environment-file: devtools/conda-envs/test_env.yaml - activate-environment: test - auto-update-conda: false - auto-activate-base: false - show-channel-urls: true - - name: Install package - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Run tests - shell: bash -l {0} - run: | - pytest -v --cov=read_structure_step --cov-report=xml --color=yes tests/ - - name: CodeCov - uses: codecov/codecov-action@v2 - with: - file: ./coverage.xml - flags: unittests - name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} + ci: + name: CI + uses: molssi-seamm/devops/.github/workflows/CI.yaml@main + with: + src : read_structure_step diff --git a/.github/workflows/Release.yaml b/.github/workflows/Release.yaml index 4f74325..be31c4f 100644 --- a/.github/workflows/Release.yaml +++ b/.github/workflows/Release.yaml @@ -7,111 +7,9 @@ on: - "main" jobs: - lint: - name: Lint ubuntu-latest Py3.9 - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v1 - - name: Additional info about the build - shell: bash - run: | - uname -a - df -h - ulimit -a - # More info on options: https://github.com/conda-incubator/setup-miniconda - - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: 3.9 - environment-file: devtools/conda-envs/test_env.yaml - activate-environment: test - auto-update-conda: false - auto-activate-base: false - show-channel-urls: true - - name: Install package - # conda setup requires this special shell - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Run linters - shell: bash -l {0} - run: | - black --extend-exclude '_version.py' --check --diff read_structure_step tests - flake8 read_structure_step tests - - test: - name: Test ${{ matrix.os }} Py${{ matrix.python-version }} - runs-on: ${{ matrix.os }} - needs: lint - strategy: - matrix: - os: [macOS-latest, ubuntu-latest] - python-version: [3.8, 3.9] - steps: - - uses: actions/checkout@v1 - - name: Additional info about the build - shell: bash - run: | - uname -a - df -h - ulimit -a - - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: ${{ matrix.python-version }} - environment-file: devtools/conda-envs/test_env.yaml - activate-environment: test - auto-update-conda: false - auto-activate-base: false - show-channel-urls: true - - name: Install package - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Run tests - shell: bash -l {0} - run: | - pytest -v --cov=read_structure_step --cov-report=xml --color=yes tests/ - - name: CodeCov - uses: codecov/codecov-action@v2 - with: - file: ./coverage.xml - flags: unittests - name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} - - deploy: - name: PyPi ubuntu-latest Py3.9 - # Run only for tagged releases publishing development or release candidates - # only to test.pypi, otherwise to both it and the main pypi. - if: github.event_name == 'release' && startsWith(github.ref, 'refs/tags') - runs-on: ubuntu-latest - needs: [lint, test] - steps: - - uses: actions/checkout@v1 - - name: Set up Python 3.9 - uses: actions/setup-python@v1 - with: - python-version: 3.9 - - name: Install package - shell: bash -l {0} - run: | - python -m pip install . --no-deps - conda list - - name: Install pypa/build - run: | - python -m pip install build --user - - name: Build a binary wheel and a source tarball - run: | - python -m build --sdist --wheel --outdir dist/ - ls -l dist/ - - name: Publish distribution 📦 to Test PyPI - uses: pypa/gh-action-pypi-publish@master - with: - password: ${{ secrets.test_pypi_password }} - repository_url: https://test.pypi.org/legacy/ - skip_existing: true - - name: Publish distribution 📦 to PyPI - if: contains(github.ref, 'dev') == false && contains(github.ref, 'rc') == false - uses: pypa/gh-action-pypi-publish@master - with: - password: ${{ secrets.pypi_password }} + release: + name: Release + uses: molssi-seamm/devops/.github/workflows/Release.yaml@main + with: + src : read_structure_step + secrets: inherit From 38d5e958f16aea5d848aa9ffc3c7523d62176e4f Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 27 Jan 2023 14:03:02 -0500 Subject: [PATCH 2/2] Forgotten files added --- docs/_static/README.md | 16 +++++++ docs/_static/SEAMM inverted.png | Bin 0 -> 20790 bytes docs/_static/SEAMM logo.png | Bin 0 -> 17802 bytes docs/_static/molssi_main_logo.png | Bin 0 -> 79373 bytes .../molssi_main_logo_inverted_white.png | Bin 0 -> 68255 bytes docs/_static/molssi_square.png | Bin 0 -> 63967 bytes docs/_static/nsf.png | Bin 0 -> 32355 bytes docs/_templates/README.md | 14 ++++++ docs/_templates/molssi_footer.html | 44 ++++++++++++++++++ 9 files changed, 74 insertions(+) create mode 100644 docs/_static/README.md create mode 100644 docs/_static/SEAMM inverted.png create mode 100644 docs/_static/SEAMM logo.png create mode 100644 docs/_static/molssi_main_logo.png create mode 100644 docs/_static/molssi_main_logo_inverted_white.png create mode 100644 docs/_static/molssi_square.png create mode 100644 docs/_static/nsf.png create mode 100644 docs/_templates/README.md create mode 100644 docs/_templates/molssi_footer.html diff --git a/docs/_static/README.md b/docs/_static/README.md new file mode 100644 index 0000000..2f0cf84 --- /dev/null +++ b/docs/_static/README.md @@ -0,0 +1,16 @@ +# Static Doc Directory + +Add any paths that contain custom static files (such as style sheets) here, +relative to the `conf.py` file's directory. +They are copied after the builtin static files, +so a file named "default.css" will overwrite the builtin "default.css". + +The path to this folder is set in the Sphinx `conf.py` file in the line: +```python +templates_path = ['_static'] +``` + +## Examples of file to add to this directory +* Custom Cascading Style Sheets +* Custom JavaScript code +* Static logo images diff --git a/docs/_static/SEAMM inverted.png b/docs/_static/SEAMM inverted.png new file mode 100644 index 0000000000000000000000000000000000000000..563db2efb5a94a7c9135c9ec04306050cb65dd78 GIT binary patch literal 20790 zcmagF1yo#3vnYx~&|tyc-CcvbySu~SGI+3H!CitAT!Om?hTxXq?(QRz^Y%0s=DW?SVjmdn@rg&5C(TV5~nX zeuRLii$emN!oIzen#-suLO=kiAs~W6As`;#ih}kbAUs$hAP!9+Ao$ZEAaI_{K5Grh0cTgUy6B9|AB@~%7gx&{2wd`yR-oPx8$9(jIJ951QO<-2NEJP 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copied after the builtin template files, +so a file named "page.html" will overwrite the builtin "page.html". + +The path to this folder is set in the Sphinx `conf.py` file in the line: +```python +html_static_path = ['_templates'] +``` + +## Examples of file to add to this directory +* HTML extensions of stock pages like `page.html` or `layout.html` diff --git a/docs/_templates/molssi_footer.html b/docs/_templates/molssi_footer.html new file mode 100644 index 0000000..969c9a5 --- /dev/null +++ b/docs/_templates/molssi_footer.html @@ -0,0 +1,44 @@ +{% if not theme_logo.get("link") %} + {% set href = pathto(root_doc) %} +{% elif hasdoc(theme_logo.get("link")) %} + {% set href = pathto(theme_logo.get("link")) %} {# internal page #} +{% else %} + {% set href = theme_logo.get("link") %} {# external url #} +{% endif %} + +{# get all the brand information from html_theme_option #} + {% set is_logo = logo or theme_logo.get("image_light") or theme_logo.get("image_dark") %} + {% set image_light = theme_logo.get("molssi_light") or logo %} + {% set image_dark = theme_logo.get("molssi_dark") or logo %} + {% set image_light = image_light if image_light.startswith("http") else pathto('_static/' + image_light, 1) %} + {% set image_dark = image_dark if image_dark.startswith("http") else pathto('_static/' + image_dark, 1) %} + {% set alt = theme_logo.get("alt_text", "Logo image") %} + {% set nsf_logo = pathto('_static/' + 'nsf.png', 1) %} + + +

+ +
+

© Copyright 2019-2023 The Molecular Sciences Software Institute

+

Funded by the National Science Foundation + OAC-1547580 and + CHE-2136142.

+ + {% if show_sphinx %} +

+ {% trans sphinx_version=sphinx_version|e %}Created using Sphinx {{ sphinx_version }}.{% endtrans %}
+

+ {% endif %} + +
+
+ + + +
+
\ No newline at end of file