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 +1,34 @@
 ---
-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/[email protected]
-              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-cp2k'
+
+    steps:
+      - name: Checkout source
+        uses: actions/checkout@v2
+      - name: Set up Python 3.8
+        uses: actions/setup-python@v2
+        with:
+          python-version: '3.8'
+      - name: Install flit
+        run: pip install flit~=3.4
+      - name: Build and publish
+        run: flit publish
+        env:
+          FLIT_USERNAME: __token__
+          FLIT_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+      - uses: softprops/[email protected]
+        name: Create release
+        with:
+            files: |
+              dist/*
+            generate_release_notes: true

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 +1,64 @@
+[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"
+license = {file = 'LICENSE.txt'}
+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",
+]
+requires-python = ">=3.8"
+dependencies = [
+    "aiida-core~=1.1",
+    "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_*"