From 2acfc702aa31de123de9f088be75ee6d5429ee33 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Sun, 9 Feb 2025 14:51:09 +0100 Subject: [PATCH] Update continuous integration environment --- .github/workflows/automerge.yml | 21 -- .github/workflows/black.yml | 18 -- .github/workflows/coverage.yml | 43 --- .github/workflows/format_black.yml | 33 -- .github/workflows/minimal.yml | 28 -- .github/workflows/notebooks.yml | 34 --- .github/workflows/pipeline.yml | 402 +++++++++++++++++++++++++ .github/workflows/pypicheck.yml | 29 -- .github/workflows/unittests.yml | 57 ---- .github/workflows/unittests_abinit.yml | 35 --- .github/workflows/unittests_gpaw.yml | 33 -- .github/workflows/unittests_mace.yml | 34 --- .github/workflows/unittests_matgl.yml | 34 --- .github/workflows/unittests_old.yml | 28 -- .github/workflows/unittests_qe.yml | 37 --- .github/workflows/unittests_siesta.yml | 31 -- 16 files changed, 402 insertions(+), 495 deletions(-) delete mode 100644 .github/workflows/automerge.yml delete mode 100644 .github/workflows/black.yml delete mode 100644 .github/workflows/coverage.yml delete mode 100644 .github/workflows/format_black.yml delete mode 100644 .github/workflows/minimal.yml delete mode 100644 .github/workflows/notebooks.yml create mode 100644 .github/workflows/pipeline.yml delete mode 100644 .github/workflows/pypicheck.yml delete mode 100644 .github/workflows/unittests.yml delete mode 100644 .github/workflows/unittests_abinit.yml delete mode 100644 .github/workflows/unittests_gpaw.yml delete mode 100644 .github/workflows/unittests_mace.yml delete mode 100644 .github/workflows/unittests_matgl.yml delete mode 100644 .github/workflows/unittests_old.yml delete mode 100644 .github/workflows/unittests_qe.yml delete mode 100644 .github/workflows/unittests_siesta.yml diff --git a/.github/workflows/automerge.yml b/.github/workflows/automerge.yml deleted file mode 100644 index 1568ad46..00000000 --- a/.github/workflows/automerge.yml +++ /dev/null @@ -1,21 +0,0 @@ -name: Bot auto-merge -on: - pull_request: # yamllint disable-line rule:truthy - workflow_run: - workflows: ["Black", "Coverage", "Minimal", "Notebooks", "Pip check", "Unittest"] - types: [completed] - -permissions: - contents: write - pull-requests: write - -jobs: - autobot: - runs-on: ubuntu-latest - if: (github.event.pull_request.user.login == 'dependabot[bot]' || github.event.pull_request.user.login == 'pre-commit-ci[bot]') && github.event.pull_request.conclusion == 'success' && github.repository == 'pyiron/atomistics' - steps: - - name: Enable auto-merge for bot PRs - run: gh pr merge --auto --squash "$PR_URL" - env: - PR_URL: ${{github.event.pull_request.html_url}} - GH_TOKEN: ${{secrets.GITHUB_TOKEN}} diff --git a/.github/workflows/black.yml b/.github/workflows/black.yml deleted file mode 100644 index 41abd1d4..00000000 --- a/.github/workflows/black.yml +++ /dev/null @@ -1,18 +0,0 @@ -# This workflow is used to check the differences and find conflict markers or whitespace errors - -name: Black - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - uses: psf/black@stable - with: - options: "--check --diff" - src: ./${{ github.event.repository.name }} diff --git a/.github/workflows/coverage.yml b/.github/workflows/coverage.yml deleted file mode 100644 index 523001b3..00000000 --- a/.github/workflows/coverage.yml +++ /dev/null @@ -1,43 +0,0 @@ -name: Coverage - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Setup environment - shell: bash -l {0} - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-lammps.yml >> environment.yml - tail --lines=+4 .ci_support/environment-qe.yml >> environment.yml - sed -i 's/- scipy =1.13.0/- scipy =1.12.0/g' environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.11' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - coverage run --omit="atomistics/_version.py,tests/*" -m unittest discover tests - coverage xml - env: - ASE_ESPRESSO_COMMAND: "pw.x -in PREFIX.pwi > PREFIX.pwo" - ESPRESSO_PSEUDO: tests/static/qe - OMPI_MCA_plm: isolated - OMPI_MCA_btl_vader_single_copy_mechanism: none - OMPI_MCA_rmaps_base_oversubscribe: yes - - name: Coveralls - uses: coverallsapp/github-action@v2 diff --git a/.github/workflows/format_black.yml b/.github/workflows/format_black.yml deleted file mode 100644 index f7a62e5d..00000000 --- a/.github/workflows/format_black.yml +++ /dev/null @@ -1,33 +0,0 @@ -# This workflow will checkout the branch of the PR, apply black formatting and commit the result to the PR. Does not work for forks. - -name: Format black - -on: - pull_request: - types: [labeled] - -jobs: - build: - if: contains(github.event.pull_request.labels.*.name, 'format_black' ) - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - with: - token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }} - ref: ${{ github.event.pull_request.head.ref }} # Check out the head of the actual branch, not the PR - fetch-depth: 0 # otherwise, you will fail to push refs to dest repo - - name: format black - uses: psf/black@stable - with: - options: "" - src: "./${{ github.event.repository.name }}" - - name: commit - run: | - git config --local user.email "pyiron@mpie.de" - git config --local user.name "pyiron-runner" - git commit -m "Format black" -a - - name: push - uses: ad-m/github-push-action@master - with: - github_token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }} - branch: ${{ github.event.pull_request.head.ref }} diff --git a/.github/workflows/minimal.yml b/.github/workflows/minimal.yml deleted file mode 100644 index b27d8258..00000000 --- a/.github/workflows/minimal.yml +++ /dev/null @@ -1,28 +0,0 @@ -name: Minimal - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Conda config - run: echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: .ci_support/environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest discover tests diff --git a/.github/workflows/notebooks.yml b/.github/workflows/notebooks.yml deleted file mode 100644 index 8269b9cb..00000000 --- a/.github/workflows/notebooks.yml +++ /dev/null @@ -1,34 +0,0 @@ -# This workflow is used to test, if the code is compatible with jupyter notebooks providing usage examples - -name: Notebooks - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-notebooks.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: "3.12" - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - cd notebooks - cp -r ../tests/static . - ../.ci_support/build_notebooks.sh diff --git a/.github/workflows/pipeline.yml b/.github/workflows/pipeline.yml new file mode 100644 index 00000000..96813c26 --- /dev/null +++ b/.github/workflows/pipeline.yml @@ -0,0 +1,402 @@ +name: Pipeline + +on: + push: + branches: [ main ] + pull_request: + +jobs: + black: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - uses: psf/black@stable + with: + options: "--check --diff" + src: ./${{ github.event.repository.name }} + + black_fix: # in most cases pre-commit is faster + needs: [black] + if: failure() + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + with: + token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }} + ref: ${{ github.event.pull_request.head.ref }} # Check out the head of the actual branch, not the PR + fetch-depth: 0 # otherwise, you will fail to push refs to dest repo + - name: format black + uses: psf/black@stable + with: + options: "" + src: "./${{ github.event.repository.name }}" + - name: commit + run: | + git config --local user.email "pyiron@mpie.de" + git config --local user.name "pyiron-runner" + git commit -m "Format black" -a + - name: push + uses: ad-m/github-push-action@master + with: + github_token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }} + branch: ${{ github.event.pull_request.head.ref }} + + coverage: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Setup environment + shell: bash -l {0} + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-lammps.yml >> environment.yml + tail --lines=+4 .ci_support/environment-qe.yml >> environment.yml + sed -i 's/- scipy =1.13.0/- scipy =1.12.0/g' environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.11' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + coverage run --omit="atomistics/_version.py,tests/*" -m unittest discover tests + coverage xml + env: + ASE_ESPRESSO_COMMAND: "pw.x -in PREFIX.pwi > PREFIX.pwo" + ESPRESSO_PSEUDO: tests/static/qe + OMPI_MCA_plm: isolated + OMPI_MCA_btl_vader_single_copy_mechanism: none + OMPI_MCA_rmaps_base_oversubscribe: yes + - name: Coveralls + uses: coverallsapp/github-action@v2 + + minimal: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Conda config + run: echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: .ci_support/environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest discover tests + + notebooks: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-notebooks.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: "3.12" + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + cd notebooks + cp -r ../tests/static . + ../.ci_support/build_notebooks.sh + + pip_check: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Conda config + run: echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: .ci_support/environment.yml + - name: Pip check + shell: bash -l {0} + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + pip check + + unittest_matrix: + needs: [black] + runs-on: ${{ matrix.operating-system }} + strategy: + matrix: + include: + - operating-system: macos-latest + python-version: '3.12' + + - operating-system: ubuntu-latest + python-version: '3.12' + + - operating-system: windows-latest + python-version: '3.12' + + - operating-system: ubuntu-latest + python-version: '3.11' + + - operating-system: ubuntu-latest + python-version: '3.10' + + steps: + - uses: actions/checkout@v4 + - name: Setup environment (windows) + if: matrix.operating-system == 'windows-latest' + shell: bash -l {0} + run: | + cp .ci_support/environment.yml environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup environment (unix) + if: matrix.operating-system != 'windows-latest' + shell: bash -l {0} + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-lammps.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: ${{ matrix.python-version }} + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest discover tests + + unittest_abinit: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-abinit.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_abinit.py + env: + ABINIT_PP_PATH: '/usr/share/miniconda3/envs/my-env/share/abinit/LDA_FHI' + ABI_PSPDIR: '/usr/share/miniconda3/envs/my-env/share/abinit/LDA_FHI' + ASE_ABINIT_COMMAND: 'abinit PREFIX.in > PREFIX.log' + + unittest_gpaw: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-gpaw.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_gpaw.py + python -m unittest tests/test_ase_interface/test_elastic_ase_gpaw.py + python -m unittest tests/test_ase_interface/test_phonons_ase_gpaw.py + + unittest_mace: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-mace.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 60 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_mace.py + python -m unittest tests/test_ase_interface/test_phonons_ase_mace.py + python -m unittest tests/test_ase_interface/test_quasiharmonic_ase_mace.py + python -m unittest tests/test_ase_interface/test_ase_md_mace.py + + unittest_matgl: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-matgl.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.11' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 60 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_matgl.py + python -m unittest tests/test_ase_interface/test_phonons_ase_matgl.py + python -m unittest tests/test_ase_interface/test_quasiharmonic_ase_matgl.py + python -m unittest tests/test_ase_interface/test_ase_md_matgl.py + + unittest_qe: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-qe.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.11' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 60 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_qe.py + env: + ASE_ESPRESSO_COMMAND: "pw.x -in PREFIX.pwi > PREFIX.pwo" + ESPRESSO_PSEUDO: tests/static/qe + OMPI_MCA_plm: isolated + OMPI_MCA_btl_vader_single_copy_mechanism: none + OMPI_MCA_rmaps_base_oversubscribe: yes + + unittest_siesta: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-siesta.yml >> environment.yml + echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.12' + miniforge-version: latest + condarc-file: .condarc + environment-file: environment.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_ase_interface/test_evcurve_ase_siesta.py + + unittest_old: + needs: [black] + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Conda config + run: echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: '3.9' + miniforge-version: latest + condarc-file: .condarc + environment-file: .ci_support/environment-old.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest discover tests + + autobot: + needs: [unittest_old, unittest_siesta, unittest_qe, unittest_matgl, unittest_mace, unittest_gpaw, unittest_abinit, unittest_matrix, pip_check, notebooks, minimal, coverage] + permissions: + contents: write + pull-requests: write + runs-on: ubuntu-latest + if: (github.event.pull_request.user.login == 'dependabot[bot]' || github.event.pull_request.user.login == 'pre-commit-ci[bot]') + steps: + - name: Enable auto-merge for bot PRs + run: gh pr merge --auto --squash "$PR_URL" + env: + PR_URL: ${{github.event.pull_request.html_url}} + GH_TOKEN: ${{secrets.GITHUB_TOKEN}} \ No newline at end of file diff --git a/.github/workflows/pypicheck.yml b/.github/workflows/pypicheck.yml deleted file mode 100644 index 8ab083ed..00000000 --- a/.github/workflows/pypicheck.yml +++ /dev/null @@ -1,29 +0,0 @@ -# This workflow is used to test, if the installation of the pypi package works - -name: Pip check - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Conda config - run: echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: .ci_support/environment.yml - - name: Pip check - shell: bash -l {0} - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - pip check diff --git a/.github/workflows/unittests.yml b/.github/workflows/unittests.yml deleted file mode 100644 index 8e6445ae..00000000 --- a/.github/workflows/unittests.yml +++ /dev/null @@ -1,57 +0,0 @@ -name: Unittest - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ${{ matrix.operating-system }} - strategy: - matrix: - include: - - operating-system: macos-latest - python-version: '3.12' - - - operating-system: ubuntu-latest - python-version: '3.12' - - - operating-system: windows-latest - python-version: '3.12' - - - operating-system: ubuntu-latest - python-version: '3.11' - - - operating-system: ubuntu-latest - python-version: '3.10' - - steps: - - uses: actions/checkout@v4 - - name: Setup environment (windows) - if: matrix.operating-system == 'windows-latest' - shell: bash -l {0} - run: | - cp .ci_support/environment.yml environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup environment (unix) - if: matrix.operating-system != 'windows-latest' - shell: bash -l {0} - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-lammps.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: ${{ matrix.python-version }} - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest discover tests diff --git a/.github/workflows/unittests_abinit.yml b/.github/workflows/unittests_abinit.yml deleted file mode 100644 index b94251b6..00000000 --- a/.github/workflows/unittests_abinit.yml +++ /dev/null @@ -1,35 +0,0 @@ -name: Abinit Unittest Linux 3.12 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-abinit.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_abinit.py - env: - ABINIT_PP_PATH: '/usr/share/miniconda3/envs/my-env/share/abinit/LDA_FHI' - ABI_PSPDIR: '/usr/share/miniconda3/envs/my-env/share/abinit/LDA_FHI' - ASE_ABINIT_COMMAND: 'abinit PREFIX.in > PREFIX.log' diff --git a/.github/workflows/unittests_gpaw.yml b/.github/workflows/unittests_gpaw.yml deleted file mode 100644 index 667b4a7e..00000000 --- a/.github/workflows/unittests_gpaw.yml +++ /dev/null @@ -1,33 +0,0 @@ -name: Gpaw Unittest Linux 3.12 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-gpaw.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_gpaw.py - python -m unittest tests/test_ase_interface/test_elastic_ase_gpaw.py - python -m unittest tests/test_ase_interface/test_phonons_ase_gpaw.py diff --git a/.github/workflows/unittests_mace.yml b/.github/workflows/unittests_mace.yml deleted file mode 100644 index 0027e4b5..00000000 --- a/.github/workflows/unittests_mace.yml +++ /dev/null @@ -1,34 +0,0 @@ -name: MACE Unittest Linux 3.12 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-mace.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 60 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_mace.py - python -m unittest tests/test_ase_interface/test_phonons_ase_mace.py - python -m unittest tests/test_ase_interface/test_quasiharmonic_ase_mace.py - python -m unittest tests/test_ase_interface/test_ase_md_mace.py diff --git a/.github/workflows/unittests_matgl.yml b/.github/workflows/unittests_matgl.yml deleted file mode 100644 index ca858583..00000000 --- a/.github/workflows/unittests_matgl.yml +++ /dev/null @@ -1,34 +0,0 @@ -name: MatGL Unittest Linux 3.11 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-matgl.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.11' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 60 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_matgl.py - python -m unittest tests/test_ase_interface/test_phonons_ase_matgl.py - python -m unittest tests/test_ase_interface/test_quasiharmonic_ase_matgl.py - python -m unittest tests/test_ase_interface/test_ase_md_matgl.py diff --git a/.github/workflows/unittests_old.yml b/.github/workflows/unittests_old.yml deleted file mode 100644 index 336cafb1..00000000 --- a/.github/workflows/unittests_old.yml +++ /dev/null @@ -1,28 +0,0 @@ -name: Unittest Lower Bound - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Conda config - run: echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.9' - miniforge-version: latest - condarc-file: .condarc - environment-file: .ci_support/environment-old.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest discover tests diff --git a/.github/workflows/unittests_qe.yml b/.github/workflows/unittests_qe.yml deleted file mode 100644 index cfef6e8f..00000000 --- a/.github/workflows/unittests_qe.yml +++ /dev/null @@ -1,37 +0,0 @@ -name: Quantum Espresso Unittest Linux 3.11 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-qe.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.11' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 60 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_qe.py - env: - ASE_ESPRESSO_COMMAND: "pw.x -in PREFIX.pwi > PREFIX.pwo" - ESPRESSO_PSEUDO: tests/static/qe - OMPI_MCA_plm: isolated - OMPI_MCA_btl_vader_single_copy_mechanism: none - OMPI_MCA_rmaps_base_oversubscribe: yes diff --git a/.github/workflows/unittests_siesta.yml b/.github/workflows/unittests_siesta.yml deleted file mode 100644 index 76509e93..00000000 --- a/.github/workflows/unittests_siesta.yml +++ /dev/null @@ -1,31 +0,0 @@ -name: Siesta Unittest Linux 3.12 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Merge Notebook environment - run: | - cp .ci_support/environment.yml environment.yml - tail --lines=+4 .ci_support/environment-siesta.yml >> environment.yml - echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: '3.12' - miniforge-version: latest - condarc-file: .condarc - environment-file: environment.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 30 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest tests/test_ase_interface/test_evcurve_ase_siesta.py