Merge pull request #32 from molssi-seamm/conda-forge

Internal Release for conda-forge build

.github/workflows/BranchCI.yaml

@@ -0,0 +1,50 @@
+name: BranchCI
+
+on:
+  push:
+    branches-ignore:
+      - 'main'
+
+jobs:
+  light-ci:
+    name: Lint ubuntu-latest Py3.8
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v1
+    - name: Additional info about the build
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+    # More info on options: https://github.com/conda-incubator/setup-miniconda
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: 3.8
+        environment-file: devtools/conda-envs/test_env.yaml
+        activate-environment: test
+        auto-update-conda: false
+        auto-activate-base: false
+        show-channel-urls: true
+    - name: Install package
+      # conda setup requires this special shell
+      shell: bash -l {0}
+      run: |
+        python -m pip install . --no-deps
+        conda list
+    - name: Run linters
+      shell: bash -l {0}
+      run: |
+        black --check --diff seamm_ff_util tests
+        flake8 seamm_ff_util tests
+    - name: Run tests
+      shell: bash -l {0}
+      run: |
+        pytest -v --cov=seamm_ff_util --cov-report=xml --color=yes tests/
+    - name: CodeCov
+      uses: codecov/codecov-action@v1
+      with:
+        file: ./coverage.xml
+        flags: unittests
+        name: codecov-ubuntu-latest-py3.8
+

.github/workflows/CI.yaml

@@ -1,77 +1,54 @@
 name: CI
 
 on:
-  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
-  # Existing codes likely still have "master" as the primary branch
-  # Both are tracked here to keep legacy and new codes working
   push:
     branches:
-      - "master"
       - "main"
   pull_request:
     branches:
-      - "master"
-      - "main"
-  release:
-    types: [published]
-    branches:
-      - "master"
       - "main"
   schedule:
-    # Run on master by default Sunday morning at 3:30:
+    # Run by default Sunday morning at 3:30:
     #   Scheduled workflows run on the latest commit on the default or base branch.
     #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
     - cron: "30 3 * * 0"
 
 jobs:
   lint:
-    name: Lint ${{ matrix.os }} Py${{ matrix.python-version }}
-    runs-on: ${{ matrix.os }}
-    strategy:
-      matrix:
-        os: [ubuntu-latest]
-        python-version: [3.8]
-
+    name: Lint ubuntu-latest Py3.8
+    runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v1
-
+      with:
+        # This gets all branches (1 = only current branch)
+        fetch-depth: 0
     - name: Additional info about the build
       shell: bash
       run: |
         uname -a
         df -h
         ulimit -a
-
     # More info on options: https://github.com/conda-incubator/setup-miniconda
     - uses: conda-incubator/setup-miniconda@v2
       with:
-        python-version: ${{ matrix.python-version }}
+        python-version: 3.8
         environment-file: devtools/conda-envs/test_env.yaml
-
-        # channels: conda-forge,defaults
-
         activate-environment: test
         auto-update-conda: false
         auto-activate-base: false
         show-channel-urls: true
-
     - name: Install package
-
       # conda setup requires this special shell
       shell: bash -l {0}
       run: |
         python -m pip install . --no-deps
         conda list
-
     - name: Run linters
-
-      # conda setup requires this special shell
       shell: bash -l {0}
-
       run: |
+        black --check --diff seamm_ff_util tests
         flake8 seamm_ff_util tests
-        yapf --diff --recursive seamm_ff_util tests
-      
+
   test:
     name: Test ${{ matrix.os }} Py${{ matrix.python-version }}
     runs-on: ${{ matrix.os }}
@@ -80,19 +57,14 @@ jobs:
       matrix:
         os: [macOS-latest, ubuntu-latest, windows-latest]
         python-version: [3.7, 3.8]
-
     steps:
     - uses: actions/checkout@v1
-
     - name: Additional info about the build
       shell: bash
       run: |
         uname -a
         df -h
         ulimit -a
-
-
-    # More info on options: https://github.com/conda-incubator/setup-miniconda
     - uses: conda-incubator/setup-miniconda@v2
       with:
         python-version: ${{ matrix.python-version }}
@@ -101,75 +73,18 @@ jobs:
         auto-update-conda: false
         auto-activate-base: false
         show-channel-urls: true
-
     - name: Install package
-
-      # conda setup requires this special shell
       shell: bash -l {0}
       run: |
         python -m pip install . --no-deps
         conda list
-
-
     - name: Run tests
-
-      # conda setup requires this special shell
       shell: bash -l {0}
-
       run: |
         pytest -v --cov=seamm_ff_util --cov-report=xml --color=yes tests/
-
     - name: CodeCov
       uses: codecov/codecov-action@v1
       with:
         file: ./coverage.xml
         flags: unittests
         name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
-
-  deploy:
-    name: PyPi ${{ matrix.os }} Py${{ matrix.python-version }}
-    # Run only for tagged releases.
-    if: github.event_name == 'release' && startsWith(github.ref, 'refs/tags')
-    runs-on: ${{ matrix.os }}
-    needs: [lint, test]
-    strategy:
-      matrix:
-        os: [ubuntu-latest]
-        python-version: [3.8]
-
-    steps:
-    - uses: actions/checkout@v1
-
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v1
-      with:
-        python-version: ${{ matrix.python-version }}
-
-    - name: Install package
-
-      # conda setup requires this special shell
-      shell: bash -l {0}
-      run: |
-        python -m pip install . --no-deps
-        conda list
-
-    - name: Install pypa/build
-      run: |
-        python -m pip install build --user
-
-    - name: Build a binary wheel and a source tarball
-      run: |
-        python -m build --sdist --wheel --outdir dist/
-        ls -l dist/
-        
-    - name: Publish distribution 📦 to Test PyPI
-      uses: pypa/gh-action-pypi-publish@master
-      with:
-        password: ${{ secrets.test_pypi_password }}
-        repository_url: https://test.pypi.org/legacy/
-        skip_existing: true
-
-    - name: Publish distribution 📦 to PyPI
-      uses: pypa/gh-action-pypi-publish@master
-      with:
-        password: ${{ secrets.pypi_password }}

.github/workflows/Release.yaml

@@ -0,0 +1,117 @@
+name: Release
+
+on:
+  release:
+    types: [published]
+    branches:
+      - "main"
+
+jobs:
+  lint:
+    name: Lint ubuntu-latest Py3.8
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v1
+    - name: Additional info about the build
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+    # More info on options: https://github.com/conda-incubator/setup-miniconda
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: 3.8
+        environment-file: devtools/conda-envs/test_env.yaml
+        activate-environment: test
+        auto-update-conda: false
+        auto-activate-base: false
+        show-channel-urls: true
+    - name: Install package
+      # conda setup requires this special shell
+      shell: bash -l {0}
+      run: |
+        python -m pip install . --no-deps
+        conda list
+    - name: Run linters
+      shell: bash -l {0}
+      run: |
+        black --check --diff seamm_ff_util tests
+        flake8 seamm_ff_util tests
+
+  test:
+    name: Test ${{ matrix.os }} Py${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    needs: lint
+    strategy:
+      matrix:
+        os: [macOS-latest, ubuntu-latest, windows-latest]
+        python-version: [3.7, 3.8]
+    steps:
+    - uses: actions/checkout@v1
+    - name: Additional info about the build
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+        environment-file: devtools/conda-envs/test_env.yaml
+        activate-environment: test
+        auto-update-conda: false
+        auto-activate-base: false
+        show-channel-urls: true
+    - name: Install package
+      shell: bash -l {0}
+      run: |
+        python -m pip install . --no-deps
+        conda list
+    - name: Run tests
+      shell: bash -l {0}
+      run: |
+        pytest -v --cov=seamm_ff_util --cov-report=xml --color=yes tests/
+    - name: CodeCov
+      uses: codecov/codecov-action@v1
+      with:
+        file: ./coverage.xml
+        flags: unittests
+        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
+
+  deploy:
+    name: PyPi ubuntu-latest Py3.8
+    # Run only for tagged releases publishing development or release candidates
+    # only to test.pypi, otherwise to both it and the main pypi.
+    if: github.event_name == 'release' && startsWith(github.ref, 'refs/tags')
+    runs-on: ubuntu-latest
+    needs: [lint, test]
+    steps:
+    - uses: actions/checkout@v1
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v1
+      with:
+        python-version: 3.8
+    - name: Install package
+      shell: bash -l {0}
+      run: |
+        python -m pip install . --no-deps
+        conda list
+    - name: Install pypa/build
+      run: |
+        python -m pip install build --user
+    - name: Build a binary wheel and a source tarball
+      run: |
+        python -m build --sdist --wheel --outdir dist/
+        ls -l dist/
+    - name: Publish distribution 📦 to Test PyPI
+      uses: pypa/gh-action-pypi-publish@master
+      with:
+        password: ${{ secrets.test_pypi_password }}
+        repository_url: https://test.pypi.org/legacy/
+        skip_existing: true
+    - name: Publish distribution 📦 to PyPI
+      if: contains(github.ref, 'dev') == false && contains(github.ref, 'rc') == false
+      uses: pypa/gh-action-pypi-publish@master
+      with:
+        password: ${{ secrets.pypi_password }}