Starting the versioning CI

.github/workflows/publish.yml

@@ -0,0 +1,29 @@
+name: Publish PyPI
+
+on:
+  release:
+    branches:
+      - main
+
+jobs:
+
+  deploy:
+    name: Publish Release
+    runs-on: "ubuntu-latest"
+    steps:
+      - uses: actions/checkout@v1
+      - name: Setup Python
+        uses: actions/setup-python@v1
+        with:
+          python-version: '3.x'
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install setuptools build twine
+      - name: Build package
+        run: make build python=python
+      - name: Publish package
+        env:
+          TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
+          TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
+        run: make upload python=python

.github/workflows/release.yml

@@ -0,0 +1,24 @@
+name: Release Version
+
+on:
+  push:
+    branches:
+      - main
+
+jobs:
+
+  release:
+    name: Testing
+    runs-on: "ubuntu-latest"
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - name: Bump version
+        run: make something
+      - name: Commit version
+        run: make something
+      - name: Push to main
+        run: git push origin --tags
+      - name: Create release
+        run: no idea

.github/workflows/test.yml

@@ -1,5 +1,4 @@
-
-name: Test Python package
+name: Test
 
 on:
   push:
@@ -9,6 +8,7 @@ on:
     branches: [ main ]
 
 jobs:
+
   test:
     name: Testing
     runs-on: "ubuntu-latest"
@@ -25,11 +25,6 @@ jobs:
           activate-environment: dev
           environment-file: ./environment_dev.yaml
           python-version: ${{ matrix.python-version }}
-      - run: |
-          ls
-          pwd
-          which python
-          conda info
       - run: pip install . -v
       - run: make test python=python
-      # - run: make format python=python
+      - run: make format python=python

Makefile

@@ -5,20 +5,24 @@ pip=./env/bin/pip
 pytest=pytest
 j=1
 
+version_file=src/qmllib/version.py
+
 .PHONY: build
 
-all: env setup
+all: env
+
+## Setup
 
 env:
 	${mamba} env create -f ./environment_dev.yaml -p ./env --quiet
 	${python} -m pre_commit install
 	${python} -m pip install -e .
 
-setup: ./.git/hooks/pre-commit
-
 ./.git/hooks/pre-commit:
 	${python} -m pre_commit install
 
+## Development
+
 format:
 	${python} -m pre_commit run --all-files
 
@@ -37,9 +41,42 @@ compile:
 
 build:
 	${python} -m build --sdist --skip-dependency-check  .
-	@# ${python} -m pip wheel --no-deps -v .
-	@# ${python} -m pip wheel -v .
-	@#ls *.whl
+
+upload:
+	${python} -m twine upload ./dist/*.tar.gz
+
+## Version
+
+VERSION=$(shell cat ${version_file} | egrep -o "([0-9]{1,}\.)+[0-9]{1,}")
+VERSION_PATCH=$(shell echo ${VERSION} | cut -d'.' -f3)
+VERSION_MINOR=$(shell echo ${VERSION} | cut -d'.' -f2)
+VERSION_MAJOR=$(shell echo ${VERSION} | cut -d'.' -f1)
+GIT_COMMIT=$(shell git rev-parse --short HEAD)
+
+bump-version-dev:
+	test ! -z "${VERSION}"
+	test ! -z "${GIT_COMMIT}"
+	exit 1
+	# Not Implemented
+
+bump-version-patch:
+	test ! -z "${VERSION_PATCH}"
+	echo "__version__ = \"${VERSION_MAJOR}.${VERSION_MINOR}.$(shell awk 'BEGIN{print ${VERSION_PATCH}+1}')\"" > ${version_file}
+
+bump-version-minor:
+	test ! -z "${VERSION_MINOR}"
+	echo "__version__ = \"${VERSION_MAJOR}.$(shell awk 'BEGIN{print ${VERSION_MINOR}+1}').0\"" > ${version_file}
+
+bump-version-major:
+	test ! -z "${VERSION_MAJOR}"
+	echo "__version__ = \"$(shell awk 'BEGIN{print ${VERSION_MAJOR}+1}').0.0\"" > ${version_file}
+
+commit-version-tag:
+	git tag --list | grep -qix "${VERSION}"
+	git commit -m "Release ${VERSION}" --no-verify ${version_file}
+	git tag 'v${VERSION}'
+
+## Clean
 
 clean:
 	find ./src/ -type f \

environment_dev.yaml

@@ -18,4 +18,5 @@ dependencies:
   - build
   - meson
   - ninja
+  # publish
   - twine

src/qmllib/representations/arad/__init__.py

@@ -20,4 +20,4 @@
 # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
 # SOFTWARE.
 
-from .arad import *
+from .arad import *  # noqa: F403

tests/test_fchl_acsf.py

@@ -5,10 +5,10 @@
 from copy import deepcopy
 
 import numpy as np
+from conftest import ASSETS
 
 from qmllib.representations import generate_fchl_acsf
 from qmllib.utils.xyz_format import read_xyz
-from tests.conftest import ASSETS
 
 np.set_printoptions(linewidth=666, edgeitems=10)
 REP_PARAMS = dict()

tests/test_fchl_force.py

@@ -1,3 +1,5 @@
+# flake8: noqa
+
 import ast
 import csv
 from copy import deepcopy