diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index d2a4857..489d30a 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -14,7 +14,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v4.5.0 with: - python-version: "3.8" + python-version: "3.9" - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version. run: pip install "virtualenv>20" - name: Install Tox @@ -29,10 +29,7 @@ jobs: fail-fast: false matrix: include: - - python-version: "3.8" - lammps-version: "2020.12.24" - backend: django - - python-version: "3.8" + - python-version: "3.9" lammps-version: "2020.12.24" backend: sqlalchemy - python-version: "3.9" @@ -86,7 +83,7 @@ jobs: tox -e ${{ matrix.python-version }}-aiida_lammps -- tests/ --cov=./aiida_lammps --cov-append --cov-report=xml --cov-report=term-missing - name: Upload to Codecov - if: matrix.python-version == 3.8 + if: matrix.python-version == 3.9 uses: codecov/codecov-action@v3 with: token: ${{ secrets.CODECOV_TOKEN }} @@ -105,7 +102,7 @@ jobs: - name: Set up Python 3.8 uses: actions/setup-python@v4.5.0 with: - python-version: "3.8" + python-version: "3.9" - name: install flit run: | pip install flit~=3.4 diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 82050e2..857e64c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -12,7 +12,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v4.5.0 with: - python-version: "3.8" + python-version: "3.9" - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version. run: pip install "virtualenv>20" - name: Install Tox @@ -28,10 +28,8 @@ jobs: fail-fast: false matrix: include: - - python-version: "3.8" + - python-version: "3.9" lammps-version: "2020.03.03" - - python-version: "3.8" - lammps-version: "2020.12.24" - python-version: "3.9" lammps-version: "2020.12.24" - python-version: "3.9" @@ -87,7 +85,7 @@ jobs: tox -e ${{ matrix.python-version }}-aiida_lammps -- tests/ --cov=./aiida_lammps --cov-append --cov-report=xml --cov-report=term-missing - name: Upload to Codecov - if: matrix.python-version == 3.8 + if: matrix.python-version == 3.9 uses: codecov/codecov-action@v3 with: token: ${{ secrets.CODECOV_TOKEN }} diff --git a/pyproject.toml b/pyproject.toml index 0a7c335..da22139 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -5,30 +5,33 @@ build-backend = "flit_core.buildapi" [project] name = "aiida-lammps" dynamic = ["version", "description"] -authors = [{name = "Chris Sewell", email = "chrisj_sewell@hotmail.com"}, {name = "Jonathan Chico", email = "jonathan.chico@sandvik.com"}] +authors = [ + { name = "Chris Sewell", email = "chrisj_sewell@hotmail.com" }, + { name = "Jonathan Chico", email = "jonathan.chico@sandvik.com" }, +] readme = "README.md" -license = {file = "LICENSE"} +license = { file = "LICENSE" } classifiers = [ "Development Status :: 4 - Beta", "License :: OSI Approved :: MIT License", "Programming Language :: Python", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics", - "Framework :: AiiDA" + "Framework :: AiiDA", ] keywords = ["aiida", "workflows", "lammps"] requires-python = ">=3.8" dependencies = [ "aiida-core[atomic_tools]>=2.0.0,<3.0.0", "importlib_resources", - "jsonschema", + "jsonschema~=3.2.0", "numpy", "packaging", - "python-dateutil" + "python-dateutil", ] [project.urls] @@ -43,7 +46,7 @@ tests = [ "pytest-cov", "coverage", "pytest-timeout", - "pytest-regressions" + "pytest-regressions", ] pre-commit = [ @@ -62,7 +65,7 @@ docs = [ 'sphinxcontrib-details-directive~=0.1.0', 'sphinx-autoapi~=3.0', 'myst_parser~=1.0.0', - "furo" + "furo", ] [project.entry-points."aiida.calculations"] @@ -86,15 +89,12 @@ docs = [ name = "aiida_lammps" [tool.flit.sdist] -exclude = [ - "docs/", - "tests/", -] +exclude = ["docs/", "tests/"] [tool.coverage.run] # Configuration of [coverage.py](https://coverage.readthedocs.io) # reporting which lines of your plugin are covered by tests -source=["aiida_lammps"] +source = ["aiida_lammps"] [tool.isort] skip = ["venv"] @@ -112,7 +112,7 @@ profile = "black" [tool.tox] legacy_tox_ini = """ [tox] -envlist = pre-commit,{3.8,3.9,3.10}-aiida_lammps +envlist = pre-commit,{3.9,3.10,3.11}-aiida_lammps requires = virtualenv >= 20 isolated_build = True