diff --git a/.github/workflows/coverage.yml b/.github/workflows/coverage.yml index 1218c3a..610a5dd 100644 --- a/.github/workflows/coverage.yml +++ b/.github/workflows/coverage.yml @@ -26,7 +26,8 @@ jobs: - name: Test shell: bash -l {0} run: | - pip install --no-deps . + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation coverage run --omit pylammpsmpi/_version.py -m unittest discover tests coverage combine - name: Coveralls diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index a037baf..48dc5ab 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -19,16 +19,23 @@ jobs: id-token: write steps: - uses: actions/checkout@v4 - - uses: actions/setup-python@v4 + - uses: conda-incubator/setup-miniconda@v2.2.0 with: - python-version: "3.11" - - name: Install dependencies - run: python -m pip install --user --upgrade setuptools wheel versioneer + python-version: 3.11 + mamba-version: "*" + channels: conda-forge + miniforge-variant: Mambaforge + channel-priority: strict + auto-update-conda: true + environment-file: .ci_support/environment-openmpi.yml - name: Convert dependencies run: | cp .ci_support/environment-old.yml environment.yml python .ci_support/release.py; cat pyproject.toml - name: Build - run: python setup.py sdist bdist_wheel + shell: bash -l {0} + run: | + pip install versioneer[toml]==0.29 + python setup.py sdist bdist_wheel - name: Publish distribution 📦 to PyPI uses: pypa/gh-action-pypi-publish@release/v1 diff --git a/.github/workflows/pypicheck.yml b/.github/workflows/pypicheck.yml index 0eebe0b..de2bfb2 100644 --- a/.github/workflows/pypicheck.yml +++ b/.github/workflows/pypicheck.yml @@ -22,5 +22,6 @@ jobs: - name: Setup shell: bash -l {0} run: | - pip install --no-deps . + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation pip check diff --git a/.github/workflows/unittests-mpich.yml b/.github/workflows/unittests-mpich.yml index ab3993c..25d5faa 100644 --- a/.github/workflows/unittests-mpich.yml +++ b/.github/workflows/unittests-mpich.yml @@ -31,5 +31,6 @@ jobs: shell: bash -l {0} timeout-minutes: 5 run: | - pip install --no-deps . + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation python -m unittest discover tests diff --git a/.github/workflows/unittests-old.yml b/.github/workflows/unittests-old.yml index 9e36e21..7e4abc3 100644 --- a/.github/workflows/unittests-old.yml +++ b/.github/workflows/unittests-old.yml @@ -27,5 +27,6 @@ jobs: shell: bash -l {0} timeout-minutes: 5 run: | - pip install --no-deps . + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation python -m unittest discover tests diff --git a/.github/workflows/unittests-openmpi.yml b/.github/workflows/unittests-openmpi.yml index 5a5d51d..fe30ecd 100644 --- a/.github/workflows/unittests-openmpi.yml +++ b/.github/workflows/unittests-openmpi.yml @@ -31,5 +31,6 @@ jobs: shell: bash -l {0} timeout-minutes: 5 run: | - pip install --no-deps . + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation python -m unittest discover tests diff --git a/pylammpsmpi/__init__.py b/pylammpsmpi/__init__.py index cd905b4..f45ecfe 100644 --- a/pylammpsmpi/__init__.py +++ b/pylammpsmpi/__init__.py @@ -1,9 +1,10 @@ from ._version import get_versions +from pylammpsmpi.wrapper.extended import LammpsLibrary +from pylammpsmpi.wrapper.concurrent import LammpsConcurrent +from pylammpsmpi.wrapper.base import LammpsBase + try: - from pylammpsmpi.wrapper.extended import LammpsLibrary - from pylammpsmpi.wrapper.concurrent import LammpsConcurrent - from pylammpsmpi.wrapper.base import LammpsBase from pylammpsmpi.wrapper.ase import LammpsASELibrary except ImportError: pass diff --git a/pyproject.toml b/pyproject.toml index 7058292..4020bab 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["setuptools", "versioneer[toml]==0.29"] +requires = ["mpi4py", "numpy", "pympipool", "setuptools", "versioneer[toml]==0.29"] build-backend = "setuptools.build_meta" [project]