From b5129c9632fbe3443867ad8d1d1661e30c30c1bb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Mon, 25 Dec 2023 18:07:01 +0100 Subject: [PATCH] add notebook test --- .github/workflows/_build-package.yml | 18 +- .github/workflows/ci.yml | 322 +++++++++++++---------- tests/notebooks/filtering.ipynb | 76 ++++++ tests/notebooks/ref-JLab-3-Widgets-7.png | Bin 0 -> 37708 bytes tests/notebooks/ref-JLab-4-Widgets-8.png | Bin 0 -> 37708 bytes tests/notebooks/tests.ipynb | 47 ---- 6 files changed, 273 insertions(+), 190 deletions(-) create mode 100644 tests/notebooks/filtering.ipynb create mode 100644 tests/notebooks/ref-JLab-3-Widgets-7.png create mode 100644 tests/notebooks/ref-JLab-4-Widgets-8.png delete mode 100644 tests/notebooks/tests.ipynb diff --git a/.github/workflows/_build-package.yml b/.github/workflows/_build-package.yml index dd8934d..1872d68 100644 --- a/.github/workflows/_build-package.yml +++ b/.github/workflows/_build-package.yml @@ -10,6 +10,10 @@ on: default: false required: false type: boolean + upload-package: + default: false + required: false + type: boolean defaults: run: @@ -78,9 +82,19 @@ jobs: - name: Cache package if: inputs.cache-package uses: actions/cache/save@v3 - id: cache-mols2grid with: path: | dist/mols2grid-*.whl dist/mols2grid-*.tar.gz - key: mols2grid-${{ runner.os }}-${{ github.sha }} \ No newline at end of file + key: mols2grid-${{ runner.os }}-${{ github.sha }} + + - name: Expose package as artifact + if: inputs.upload-package + uses: actions/upload-artifact@v4 + with: + name: mols2grid-package + path: | + dist/mols2grid-*.whl + dist/mols2grid-*.tar.gz + if-no-files-found: error + retention-days: 20 \ No newline at end of file diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b010d8c..c135e9a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -17,117 +17,118 @@ concurrency: # cancel-in-progress: true jobs: - tests: - name: ${{ matrix.label }} - runs-on: ubuntu-latest - strategy: - matrix: - include: - - label: rdkit-2021 - python-version: 3.8 - extra_dependencies: "rdkit==2021.03.1" - - label: rdkit-latest - python-version: "3.10" - extra_dependencies: "rdkit" + # unit-tests: + # name: ${{ matrix.label }} + # runs-on: ubuntu-latest + # strategy: + # matrix: + # include: + # - label: rdkit-2021 + # python-version: 3.8 + # extra_dependencies: "rdkit==2021.03.1" + # - label: rdkit-latest + # python-version: "3.10" + # extra_dependencies: "rdkit" - steps: - - uses: actions/checkout@v3 + # steps: + # - uses: actions/checkout@v3 - - name: Install Firefox - uses: browser-actions/setup-firefox@latest + # - name: Install Firefox + # uses: browser-actions/setup-firefox@latest - - run: firefox --version + # - run: firefox --version - - name: Prepare Selenium - uses: browser-actions/setup-geckodriver@latest - with: - geckodriver-version: "0.32.0" + # - name: Prepare Selenium + # uses: browser-actions/setup-geckodriver@latest + # with: + # geckodriver-version: "0.32.0" - - run: geckodriver --version + # - run: geckodriver --version - - name: Cache conda - uses: actions/cache@v3 - env: - CACHE_NUMBER: 0 - with: - path: ~/conda_pkgs_dir - key: - conda-${{ hashFiles('tests/environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }} + # - name: Cache conda + # uses: actions/cache@v3 + # env: + # CACHE_NUMBER: 0 + # with: + # path: ~/conda_pkgs_dir + # key: + # conda-${{ hashFiles('tests/environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }} - - name: Cache pip - uses: actions/cache@v3 - with: - path: ~/.cache/pip - key: pip-${{ hashFiles('pyproject.toml') }} - restore-keys: pip- + # - name: Cache pip + # uses: actions/cache@v3 + # with: + # path: ~/.cache/pip + # key: pip-${{ hashFiles('pyproject.toml') }} + # restore-keys: pip- - - name: Get yarn cache directory path - id: yarn-cache-dir-path - run: echo "dir=$(yarn cache dir)" >> $GITHUB_OUTPUT + # - name: Get yarn cache directory path + # id: yarn-cache-dir-path + # run: echo "dir=$(yarn cache dir)" >> $GITHUB_OUTPUT - - name: Cache yarn - uses: actions/cache@v3 - with: - path: ${{ steps.yarn-cache-dir-path.outputs.dir }} - key: yarn-${{ hashFiles('yarn.lock') }} - restore-keys: | - yarn- + # - name: Cache yarn + # uses: actions/cache@v3 + # with: + # path: ${{ steps.yarn-cache-dir-path.outputs.dir }} + # key: yarn-${{ hashFiles('yarn.lock') }} + # restore-keys: | + # yarn- - - name: Setup Conda - uses: conda-incubator/setup-miniconda@v2 - with: - python-version: ${{ matrix.python-version }} - environment-file: tests/environment.yml - use-only-tar-bz2: true - miniforge-variant: Mambaforge - miniforge-version: latest - use-mamba: true + # - name: Setup Conda + # uses: conda-incubator/setup-miniconda@v2 + # with: + # python-version: ${{ matrix.python-version }} + # environment-file: tests/environment.yml + # use-only-tar-bz2: true + # miniforge-variant: Mambaforge + # miniforge-version: latest + # use-mamba: true - - name: Check conda and pip - run: | - which python - python --version - pip --version - conda --version - mamba --version + # - name: Check conda and pip + # run: | + # which python + # python --version + # pip --version + # conda --version + # mamba --version - - name: Install remaining conda dependencies - run: | - mamba install 'jupyterlab>=3,<5' ipywidgets=8 ${{ matrix.extra_dependencies }} - mamba list + # - name: Install remaining conda dependencies + # run: | + # mamba install 'jupyterlab>=3,<5' ipywidgets=8 ${{ matrix.extra_dependencies }} + # mamba list - - name: Build and install package - run: | - pip install .[tests,build] - jupyter labextension develop . --overwrite - pip list - jupyter labextension list + # - name: Build and install package + # run: | + # pip install .[tests,build] + # jupyter labextension develop . --overwrite + # pip list + # jupyter labextension list - - name: Run tests - run: | - pytest --color=yes --disable-pytest-warnings \ - --cov=mols2grid --cov-report=xml \ - tests/ -m "not webdriver" + # - name: Run tests + # run: | + # pytest --color=yes --disable-pytest-warnings \ + # --cov=mols2grid --cov-report=xml \ + # tests/ -m "not webdriver" - - name: Run webdriver tests - run: | - pytest --color=yes --disable-pytest-warnings \ - --cov=mols2grid --cov-report=xml --cov-append \ - tests/ -m "webdriver" + # - name: Run webdriver tests + # run: | + # pytest --color=yes --disable-pytest-warnings \ + # --cov=mols2grid --cov-report=xml --cov-append \ + # tests/ -m "webdriver" - - name: Measure tests coverage - uses: codecov/codecov-action@v3 - with: - files: ./coverage.xml - fail_ci_if_error: true - verbose: true + # - name: Measure tests coverage + # uses: codecov/codecov-action@v3 + # with: + # files: ./coverage.xml + # fail_ci_if_error: true + # verbose: true build: uses: ./.github/workflows/_build-package.yml with: cache-package: true + upload-package: true - test-build: + build-test: name: Test build needs: [build] runs-on: ubuntu-latest @@ -170,61 +171,100 @@ jobs: pip install dist/mols2grid-*.whl \ && python test_install.py - # notebook-tests: - # needs: [build] - # name: ${{ matrix.label }} - # runs-on: ubuntu-latest - # strategy: - # matrix: - # include: - # - label: JLab-3-Widgets-7 - # extra_dependencies: "'jupyterlab~=3.2' 'ipywidgets~=7.6'" - # - label: JLab-4-Widgets-8 - # extra_dependencies: "'jupyterlab~=4.0' 'ipywidgets~=8.1'" - - # steps: - # - uses: actions/checkout@v3 - - # - name: Retrieve cached package - # uses: actions/cache/restore@v3 - # id: cache-mols2grid - # with: - # path: | - # dist/mols2grid-*.whl - # dist/mols2grid-*.tar.gz - # key: mols2grid-${{ runner.os }}-${{ github.sha }} + ui-tests: + needs: [build] + name: ${{ matrix.label }} + runs-on: ubuntu-latest + strategy: + matrix: + include: + - label: JLab-3-Widgets-7 + extra_dependencies: "'jupyterlab~=3.2' 'ipywidgets~=7.6'" + - label: JLab-4-Widgets-8 + extra_dependencies: "'jupyterlab~=4.0' 'ipywidgets~=8.1'" - # - name: Cache conda - # uses: actions/cache@v3 - # env: - # CACHE_NUMBER: 2 - # with: - # path: ~/conda_pkgs_dir - # key: - # conda-${{ matrix.label }}-${{ env.CACHE_NUMBER }} + steps: + - uses: actions/checkout@v3 - # - name: Setup Conda - # uses: conda-incubator/setup-miniconda@v2 - # with: - # python-version: "3.10" - # miniforge-variant: Mambaforge - # miniforge-version: latest - # use-mamba: true + - name: Retrieve cached package + uses: actions/cache/restore@v3 + id: cache-mols2grid + with: + path: | + dist/mols2grid-*.whl + dist/mols2grid-*.tar.gz + key: mols2grid-${{ runner.os }}-${{ github.sha }} - # - name: Install remaining conda dependencies - # run: | - # mamba install rdkit pandas ${{ matrix.extra_dependencies }} - # mamba list + - name: Cache conda + uses: actions/cache@v3 + env: + CACHE_NUMBER: 2 + with: + path: ~/conda_pkgs_dir + key: + conda-${{ matrix.label }}-${{ env.CACHE_NUMBER }} - # - name: Get wheel absolute path - # id: wheel-path - # run: echo "value=$(ls -d $PWD/dist/mols2grid-*.whl)" >> $GITHUB_OUTPUT + - name: Setup Conda + uses: conda-incubator/setup-miniconda@v2 + with: + python-version: "3.10" + miniforge-variant: Mambaforge + miniforge-version: latest + use-mamba: true - # - name: Install the extension - # run: | - # pip install 'mols2grid[packaging] @ file://${{ steps.wheel-path.outputs.value }}' - # jupyter labextension list + - name: Install remaining conda dependencies + run: | + mamba install \ + rdkit pandas \ + ${{ matrix.extra_dependencies }} + mamba install -c microsoft playwright + mamba list + + - name: Install XeLatex + run: sudo apt-get install texlive-xetex + + - name: Install Ghostscript for ImageMagick + run: sudo apt-get install ghostscript + + - name: Install the extension + run: | + pip install dist/mols2grid-*.whl + jupyter labextension list + + - name: Run test notebook and convert to PDF + working-directory: tests/notebooks/ + run: | + jupyter nbconvert --execute --no-input \ + --allow-chromium-download --to webpdf \ + filtering.ipynb + + - name: Change ImageMagick policy to allow pdf->png conversion + run: | + sudo sed -i 's/^.*policy.*coder.*none.*PDF.*//' /etc/ImageMagick-6/policy.xml + + - name: Convert to PNG + id: png-conv + working-directory: tests/notebooks/ + run: | + mv filtering.pdf ${{ matrix.label }}.pdf + convert -density 192 ${{ matrix.label }}.pdf \ + -quality 100 -alpha remove ${{ matrix.label }}.png + ls + + - name: Run diff + id: diff-test + working-directory: tests/notebooks/ + run: | + delta=$(compare -metric AE -fuzz 10% ref-${{ matrix.label }}.png ${{ matrix.label }}.png null:) + echo "Delta: $delta" + [[ $delta -eq 0 ]] - # - name: Run test - # run: | - # echo TODO \ No newline at end of file + - name: Upload output if fail + if: always() + uses: actions/upload-artifact@v4 + with: + name: notebook-${{ matrix.label }} + path: | + tests/notebooks/${{ matrix.label }}* + if-no-files-found: error + retention-days: 5 \ No newline at end of file diff --git a/tests/notebooks/filtering.ipynb b/tests/notebooks/filtering.ipynb new file mode 100644 index 0000000..05a7b46 --- /dev/null +++ b/tests/notebooks/filtering.ipynb @@ -0,0 +1,76 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from time import sleep\n", + "from ipywidgets.widgets import FloatRangeSlider\n", + "from ipywidgets import interact\n", + "from rdkit import RDConfig\n", + "import mols2grid\n", + "\n", + "assert Path(RDConfig.RDDocsDir).is_dir(), \"Test data not available!\"\n", + "\n", + "SDF_FILE = f\"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf\"\n", + "df = mols2grid.sdf_to_dataframe(SDF_FILE)\n", + "\n", + "# setup range slider for the solubility column `SOL`\n", + "sol_range = (df[\"SOL\"].min(), df[\"SOL\"].max())\n", + "slider = FloatRangeSlider(value=sol_range, min=sol_range[0], max=sol_range[1], step=.5)\n", + "\n", + "# generate the grid\n", + "grid = mols2grid.MolGrid(df, size=(120, 100))\n", + "view = grid.display(n_items_per_page=12)\n", + "\n", + "# add interactive callback that filters the grid on slider interaction\n", + "@interact(solubility=slider)\n", + "def filter_grid(solubility):\n", + " results = grid.dataframe.query(\n", + " \"@solubility[0] <= SOL <= @solubility[1]\"\n", + " )\n", + " return grid.filter_by_index(results.index)\n", + "\n", + "# display view\n", + "view" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# manually trigger interactive filtering on solubility.\n", + "# should display mols at index 68, 86, 115... etc. on the cell above\n", + "slider.value = (0, 1)\n", + "# give enough time for the callback and RDKit.js to do their thing\n", + "sleep(3)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "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": "3.8.17" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/tests/notebooks/ref-JLab-3-Widgets-7.png b/tests/notebooks/ref-JLab-3-Widgets-7.png new file mode 100644 index 0000000000000000000000000000000000000000..81b850c1dc5afd56b391a4278ec82870fe386765 GIT binary patch literal 37708 zcmV)vK$X9VP)Px#1ZP1_K>z@;j|==^1poj532;bRa{vGqB>(^xB>_oNB=7(LlHo~2K~#8Nt-WP; zBuTa`T8-7kEM{g_rji+yN-;AtGn9(CY3Q7D&s}dl_^0;FJQX!+b?fvNJ7&J${_WKiXyQ2sOlL&{q5RdmEkr+T{=dk(A z)zEwTdA;A&HDb;c$>fl^mP`(yyL$kMNCz59D^c*^3G!~;LEi1#$hq?a<2rI~Uq|kZ zACP_HIqf1bPxlbNo_tMmv#=B#{Uu&>n0@ z%pd!Q5f8-8XLP*$x;+#}M??|(=MnDsUFhGn{%!rfKrjYBL&rdn-)kTWzc+x8&(H88 z?Drw+4={p=1wx1i!zS885pylz^1x$v!0+H^Jz)f#0R-GZ)KoU$@uO^Hq!psDuo}6! z6(}lch0WQInT2NT0|>Wls+{#^p--@hDJ!MFZh^E)nnZ!nMo-U2@qAczKhA0musz{`Kzk2p!t z9tfI91W5#6070h<0f!S&uMc68ChQH75Pk$bA=HupX^(P{nNf(M3j&ms+u`sHVQ%F) 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