Modernise python package management:

.github/workflows/ci.yml

@@ -67,7 +67,7 @@ jobs:
  - name: Install python dependencies
  run: |
  pip install --upgrade pip
- pip install -e .[pre-commit,test,docs]
+ pip install -e .[dev,docs]
  reentry scan
  - name: Run pre-commit
  run: |
@@ -89,7 +89,7 @@ jobs:
  - name: Install python dependencies
  run: |
  pip install --upgrade pip
- pip install -e .[docs,test]
+ pip install -e .[docs,dev]
  reentry scan
 
  - name: Build docs

.github/workflows/publish.yml

@@ -1,104 +1,32 @@
 ---
-name: Publish on Test PyPI and PyPI
+name: Publish on PyPI
 
 on:
- push:
- branches:
- # Commits pushed to release/ branches are published on Test PyPI if they
- # have a new version number.
- - release/**
- tags:
- # Tags that start with the "v" prefix are published on PyPI.
- - v*
+ push:
+ tags:
+ # After vMajor.Minor.Patch _anything_ is allowed (without "/") !
+ - v[0-9]+.[0-9]+.[0-9]+*
 
 jobs:
-
- build:
-
- runs-on: ubuntu-latest
-
- steps:
-
- - uses: actions/checkout@v2
-
- - name: Set up Python 3.10
- uses: actions/setup-python@v2
- with:
- python-version: '3.10'
-
- - name: Install pypa/build
- run: python -m pip install build
-
- - name: Build a binary wheel and a source tarball
- run: >-
- python -m
- build
- --sdist
- --wheel
- --outdir dist/
- - name: Upload distribution artifact
- uses: actions/upload-artifact@v2
- with:
- name: release
- path: dist/
-
-
- publish-test:
-
- name: Build and publish on TestPyPI
- if: startsWith(github.ref, 'refs/heads/release/')
- needs: [build]
- runs-on: ubuntu-latest
-
- environment:
- name: Test PyPI
- url: https://test.pypi.org/project/aiida-cp2k/
-
- steps:
- - uses: actions/download-artifact@v2
- name: Download distribution artifact
- with:
- name: release
- path: dist/
-
- - name: Publish distribution on Test PyPI
- uses: pypa/gh-action-pypi-publish@release/v1
- if: startsWith(github.ref, 'refs/heads/release/')
- with:
- user: __token__
- password: ${{ secrets.PYPI_API_TOKEN }}
- repository_url: https://test.pypi.org/legacy/
- skip_existing: true
-
- publish:
-
- name: Build and publish on PyPI
- if: startsWith(github.ref, 'refs/tags')
- needs: [build]
- runs-on: ubuntu-latest
-
- environment:
- name: PyPI
- url: https://pypi.org/project/aiida-cp2k/
-
- steps:
-
- - uses: actions/download-artifact@v2
- name: Download distribution artifact
- with:
- name: release
- path: dist/
-
- - uses: softprops/action-gh-release@v0.1.14
- name: Create release
- if: startsWith(github.ref, 'refs/tags/v')
- with:
- files: |
- dist/*
- generate_release_notes: true
-
- - name: Publish distribution on PyPI
- uses: pypa/gh-action-pypi-publish@release/v1
- with:
- user: __token__
- password: ${{ secrets.PYPI_API_TOKEN }}
+ publish:
+ runs-on: ubuntu-latest
+ if: github.repository == 'aiidateam/aiida-core' && startsWith(github.ref, 'refs/tags/v')
+
+ steps:
+ - name: Checkout source
+ uses: actions/checkout@v2
+ - name: Set up Python 3.8
+ uses: actions/setup-python@v2
+ with:
+ python-version: '3.8'
+ - uses: softprops/action-gh-release@v0.1.14
+ name: Create release
+ with:
+ generate_release_notes: true
+
+ - name: Build and publish
+ run: |
+ flit publish
+ env:
+ FLIT_USERNAME: __token__
+ FLIT_PASSWORD: ${{ secrets.PYPI_KEY }}

Dockerfile

@@ -23,7 +23,7 @@ RUN set -ex ; \
 
 # Install aiida-cp2k plugin.
 COPY . aiida-cp2k
-RUN pip install ./aiida-cp2k[pre-commit,test,docs]
+RUN pip install ./aiida-cp2k[dev,docs]
 
 # Install coverals.
 RUN pip install coveralls

aiida_cp2k/__init__.py

@@ -4,7 +4,7 @@
 # AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k #
 # For further information on the license, see the LICENSE.txt file. #
 ###############################################################################
-"""AiiDA-CP2K plugins, parsers, workflows, etc ..."""
+"""The official AiiDA plugin for CP2K."""
 
 __version__ = "1.5.0"
 

pyproject.toml

@@ -1,3 +1,62 @@
+[build-system]
+requires = ["flit_core >=3.2,<4"]
+build-backend = "flit_core.buildapi"
+
+[tool.flit.module]
+name = "aiida_cp2k"
+
+[project]
+name = "aiida-cp2k"
+dynamic = ["version", "description"]
+readme = "README.md"
+classifiers = [
+ "Development Status :: 5 - Production/Stable",
+ "Framework :: AiiDA",
+ "License :: OSI Approved :: MIT License",
+ "Operating System :: POSIX :: Linux",
+ "Operating System :: MacOS :: MacOS X",
+ "Programming Language :: Python :: 3",
+]
+dependencies = [
+ "aiida-core>=1.1.0,<2.0.0",
+ "aiida-gaussian-datatypes",
+ "ase",
+ "ruamel.yaml>=0.16.5",
+ "cp2k-output-tools",
+]
+
+[[project.authors]]
+name = "The AiiDA team"
+
+[project.urls]
+Homepage = "https://github.com/aiidateam/aiida-cp2k"
+
+[project.optional-dependencies]
+dev = [
+ "pgtest~=1.3",
+ "pytest~=6.0",
+ "pytest-cov~=2.11.1",
+ "coverage",
+ "pre-commit~=2.19",
+]
+docs = [
+ "sphinx",
+ "sphinx-rtd-theme",
+ "sphinxcontrib-contentui",
+ "sphinxcontrib-details-directive",
+]
+
+[project.entry-points."aiida.calculations"]
+cp2k = "aiida_cp2k.calculations:Cp2kCalculation"
+
+[project.entry-points."aiida.parsers"]
+cp2k_base_parser = "aiida_cp2k.parsers:Cp2kBaseParser"
+cp2k_advanced_parser = "aiida_cp2k.parsers:Cp2kAdvancedParser"
+cp2k_tools_parser = "aiida_cp2k.parsers:Cp2kToolsParser"
+
+[project.entry-points."aiida.workflows"]
+"cp2k.base" = "aiida_cp2k.workchains:Cp2kBaseWorkChain"
+
 [tool.pytest.ini_options]
 python_files = "test_*.py example_*.py"
 python_functions = "example_* test_*"