GitHub Action btwn QCEl and QCSk

.github/workflows/QCSchema.yml

@@ -0,0 +1,94 @@
+name: QCSchema
+
+on: [pull_request]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        conda-env: [base]
+        python-version: [3.7]
+    env:
+      PYVER: ${{ matrix.python-version }}
+      CONDA_ENV: ${{ matrix.conda-env }}
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v2
+      with:
+        path: qcel
+
+    - name: Checkout schema repo
+      uses: actions/checkout@v2
+      with:
+        repository: loriab/QCSchema
+        #repository: MolSSI/QCSchema
+        path: qcsk
+        #ref: py2json
+        ref: json_files
+        #ref: master
+        persist-credentials: false
+        fetch-depth: 0
+
+    - name: Python Setup
+      uses: actions/setup-python@v1
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Create Environment
+      shell: bash
+      working-directory: ./qcel
+      run: |
+        eval "$(conda shell.bash hook)" && conda activate
+        python devtools/scripts/create_conda_env.py -n=test -p=$PYVER devtools/conda-envs/$CONDA_ENV.yaml
+
+    - name: Install
+      shell: bash
+      working-directory: ./qcel
+      run: |
+        eval "$(conda shell.bash hook)" && conda activate test
+        python -m pip install . --no-deps
+
+    - name: Environment Information
+      shell: bash
+      run: |
+        eval "$(conda shell.bash hook)" && conda activate test
+        conda list --show-channel-urls
+
+    - name: QCSchema from QCElemental
+      shell: bash
+      working-directory: ./qcel
+      run: |
+        eval "$(conda shell.bash hook)" && conda activate test
+        make qcschema
+        ls -l qcschema
+        #cp -p qcschema/* ../qcsk/qcschema_json/
+        cp -p qcschema/* ../qcsk/qcschema/
+        # Note: `qcschema_json` is a folder in the py2json branch containing plain JSON files of the schema,
+        #       rather than the python module of the current repo
+
+    - name: Compare Schemas (generated vs. community)
+      shell: bash
+      working-directory: ./qcsk
+      run: |
+        git diff --color-words
+        pull_number=$(jq --raw-output .pull_request.number "$GITHUB_EVENT_PATH")
+        branch=qcel-${pull_number}
+        git checkout -b ${branch}
+        git remote -v
+        git config --local user.email "[email protected]"
+        git config --local user.name "GitHub Action"
+        git add -A
+        git commit -m "auto-generated from QCElemental"
+        echo "::set-env name=prbranch::${branch}"
+
+    - name: Propose changes
+      uses: ad-m/github-push-action@master
+      with:
+        directory: ./qcsk
+        repository: loriab/QCSchema
+        #repository: MolSSI/QCSchema
+        branch: ${{ env.prbranch }}
+        github_token: ${{ secrets.QCSK_TOKEN }}
+        force: true

Makefile

@@ -43,6 +43,11 @@ data: cpu_data
 cpu_data:
 	(cd raw_data/cpu_data; python build_cpu_data.py; mv cpu_data_blob.py ../../qcelemental/info/data/)
 
+.PHONY: qcschema
+qcschema: #install
+	mkdir -p qcschema
+	python -c "exec(\"import qcelemental as qcel\nfrom pathlib import Path\nfor md in qcel.models.qcschema_models():\n\tmfile = (Path('qcschema') / md.__name__).with_suffix('.json')\n\twith open(mfile, 'w') as fp:\n\t\tfp.write(md.schema_json(indent=4))\")"
+
 .PHONY: clean
 clean:
 	rm -rf `find . -name __pycache__`

qcelemental/models/__init__.py

@@ -14,3 +14,19 @@
 from .molecule import Molecule
 from .procedures import Optimization, OptimizationInput, OptimizationResult
 from .results import AtomicInput, AtomicResult, AtomicResultProperties, Result, ResultInput, ResultProperties
+
+
+def qcschema_models():
+    return [
+        AtomicInput,
+        AtomicResult,
+        AtomicResultProperties,
+        basis.BasisCenter,
+        BasisSet,
+        basis.ElectronShell,
+        basis.ECPPotential,
+        common_models.Model,
+        Molecule,
+        Provenance,
+        results.WavefunctionProperties,
+    ]

qcelemental/models/common_models.py

@@ -20,7 +20,10 @@ class Provenance(ProtoModel):
     """
 
     creator: str = Field(..., description="The creator of the object.")
-    version: Optional[str] = Field(None, description="The version of the creator.")
+    version: Optional[str] = Field(
+        None,
+        description="The version of the creator, which should be sortable by the very broad [PEP 440](https://www.python.org/dev/peps/pep-0440/).",
+    )
     routine: Optional[str] = Field(None, description="The routine of the creator.")
 
     class Config(ProtoModel.Config):