nwinner
diff --git a/‎.github/ISSUE_TEMPLATE/bug_report.md
+1-1 b/‎.github/ISSUE_TEMPLATE/bug_report.md
+1-1
diff --git a/‎.github/PULL_REQUEST_TEMPLATE.md
+7-7 b/‎.github/PULL_REQUEST_TEMPLATE.md
+7-7
diff --git a/‎.github/workflows/lint.yml
+36-32 b/‎.github/workflows/lint.yml
+36-32
diff --git a/‎.github/workflows/release.yml
+16-22 b/‎.github/workflows/release.yml
+16-22
diff --git a/‎.github/workflows/test.yml ‎.github/workflows/test-linux.yml
+13-21 b/‎.github/workflows/test.yml ‎.github/workflows/test-linux.yml
+13-21
diff --git a/‎.github/workflows/test-macwin.yml ‎.github/workflows/test-mac.yml
+14-21 b/‎.github/workflows/test-macwin.yml ‎.github/workflows/test-mac.yml
+14-21
diff --git a/‎.github/workflows/test-win.yml
+49 b/‎.github/workflows/test-win.yml
+49
diff --git a/‎.gitignore
+1 b/‎.gitignore
+1
@@ -14,7 +14,7 @@ Steps to reproduce the behavior:
 3. Scroll down to '....'
 4. See error
 
-Provide any example files that are needed to reproduce the error, 
+Provide any example files that are needed to reproduce the error,
 especially if the bug pertains to parsing of a file.
 
 **Expected behavior**
 
@@ -10,15 +10,15 @@ Include a summary of major changes in bullet points:
 ## Additional dependencies introduced (if any)
 
 * List all new dependencies needed and justify why. While adding dependencies that bring
-significantly useful functionality is perfectly fine, adding ones that 
+significantly useful functionality is perfectly fine, adding ones that
 add trivial functionality, e.g., to use one single easily implementable
-function, is frowned upon. Provide a justification why that dependency is needed. 
+function, is frowned upon. Provide a justification why that dependency is needed.
 Especially frowned upon are circular dependencies, e.g., depending on derivative
 modules of pymatgen such as custodian or Fireworks.
 
 ## TODO (if any)
 
-If this is a work-in-progress, write something about what else needs 
+If this is a work-in-progress, write something about what else needs
 to be done
 
 * Feature 1 supports A, but not B.
@@ -33,15 +33,15 @@ Before a pull request can be merged, the following items must be checked:
 - [ ] Code is in the [standard Python style](https://www.python.org/dev/peps/pep-0008/). The easiest way to handle this
       is to run the following in the **correct sequence** on your local machine. Start with running
       [black](https://black.readthedocs.io/en/stable/index.html) on your new code. This will automatically reformat
-      your code to PEP8 conventions and removes most issues. Then run 
-      [pycodestyle](https://pycodestyle.readthedocs.io/en/latest/), followed by 
+      your code to PEP8 conventions and removes most issues. Then run
+      [pycodestyle](https://pycodestyle.readthedocs.io/en/latest/), followed by
       [flake8](http://flake8.pycqa.org/en/latest/).
 - [ ] Docstrings have been added in the [Google docstring format](https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_google.html).
       Run [pydocstyle](http://www.pydocstyle.org/en/2.1.1/index.html) on your code.
 - [ ] Type annotations are **highly** encouraged. Run [mypy](http://mypy-lang.org/) to type check your code.
 - [ ] Tests have been added for any new functionality or bug fixes.
 - [ ] All linting and tests pass.
 
-Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most 
-errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the pymatgen 
+Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most
+errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the pymatgen
 repository. Simply `cp pre-commit .git/hooks` and a check will be run prior to allowing commits.
@@ -4,41 +4,45 @@ on: [push, pull_request]
 
 jobs:
   build:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
     runs-on: ubuntu-latest
     strategy:
       max-parallel: 1
       matrix:
         python-version: [3.9]
     steps:
-    - uses: actions/checkout@v2
-      with:
-        fetch-depth: 0
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install -r requirements-dev.txt --quiet
-    - name: mypy
-      run: |
-        mypy --version
-        rm -rf .mypy_cache
-        mypy pymatgen
-    - name: pydocstyle
-      run: |
-        pydocstyle --count pymatgen
-    - name: pylint
-      run: |
-        pylint pymatgen
-    - name: black
-      run: |
-        black --version
-        black --check --diff --color pymatgen
-    - name: flake8
-      run: |
-        flake8 --version
-        flake8 --count --show-source --statistics pymatgen
-        # exit-zero treats all errors as warnings.
-        flake8 --count --exit-zero --max-complexity=20 --statistics pymatgen
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+          cache: pip
+          cache-dependency-path: requirements-dev.txt
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -r requirements-dev.txt --quiet
+      - name: mypy
+        run: |
+          mypy --version
+          rm -rf .mypy_cache
+          mypy pymatgen
+      - name: pydocstyle
+        run: |
+          pydocstyle --count pymatgen
+      - name: pylint
+        run: |
+          pylint pymatgen
+      - name: black
+        run: |
+          black --version
+          black --check --diff --color pymatgen
+      - name: flake8
+        run: |
+          flake8 --version
+          flake8 --count --show-source --statistics pymatgen
+          # exit-zero treats all errors as warnings.
+          flake8 --count --exit-zero --max-complexity=20 --statistics pymatgen
@@ -2,11 +2,13 @@ name: Release
 
 on:
   release:
-    types: [ created ]
+    types: [created]
   workflow_dispatch:
 
 jobs:
   test:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
 
     strategy:
       max-parallel: 20
@@ -31,18 +33,12 @@ jobs:
       GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
 
     steps:
-      - uses: actions/checkout@v2
-      - name: Set up Python 3.8
+      - uses: actions/checkout@v3
+      - name: Set up Python 3.9
         uses: actions/setup-python@v2
         with:
-          python-version: 3.8
-      - uses: actions/cache@v2
-        if: startsWith(runner.os, 'macOS')
-        with:
-          path: ~/Library/Caches/pip
-          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
-          restore-keys: |
-            ${{ runner.os }}-pip-
+          python-version: 3.9
+          cache: pip
       - name: Install dependencies
         run: |
           pip install --upgrade pip wheel
@@ -58,23 +54,20 @@ jobs:
     strategy:
       max-parallel: 2
       matrix:
-        os: [ macos-latest, windows-latest ]
-        python-version: [ 3.7, 3.8 ]
+        os: [macos-latest, windows-latest]
+        python-version: ['3.8', '3.9', '3.10']
     runs-on: ${{ matrix.os }}
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v2
         with:
           python-version: ${{ matrix.python-version }}
-      - uses: actions/cache@v2
-        if: startsWith(runner.os, 'macOS')
-        with:
-          path: ~/Library/Caches/pip
-          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
-          restore-keys: |
-            ${{ runner.os }}-pip-
+          cache: pip
+          cache-dependency-path: |
+            requirements.txt
+            setup.py
       - name: Install dependencies
         run: |
           pip install --upgrade pip wheel
@@ -87,5 +80,6 @@ jobs:
         run: |
           pip install setuptools wheel twine
           python setup.py sdist bdist_wheel
-          twine upload dist/*.whl
+          twine upload --skip-existing dist/*.whl
           twine upload --skip-existing dist/*.tar.gz
+        continue-on-error: true
@@ -1,13 +1,14 @@
 # This workflow runs only on Ubuntu and aims to be more complete than the Mac and Windows workflows.
 # In particular, Openbabel and many of the external command line dependencies are included for testing.defaults:
 # The ext package is also only tested in this workflow. Coverage is also computed based on this platform.
-name: Testing
+name: Testing Linux
 
-on: [ push, pull_request ]
+on: [push, pull_request]
 
 jobs:
-
   test:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
     strategy:
       max-parallel: 20
       matrix:
@@ -17,7 +18,7 @@ jobs:
             pkg_id: 1
           - pkg: pymatgen/analysis --ignore=pymatgen/analysis/defects --ignore=pymatgen/analysis/chemenv --ignore=pymatgen/analysis/elasticity --ignore=pymatgen/analysis/magnetism
             pkg_id: 2
-          - pkg: pymatgen/electronic_structure pymatgen/symmetry pymatgen/ext pymatgen/command_line
+          - pkg: pymatgen/electronic_structure pymatgen/symmetry pymatgen/command_line pymatgen/ext
             pkg_id: 3
           - pkg: pymatgen --ignore=pymatgen/analysis --ignore=pymatgen/electronic_structure --ignore=pymatgen/symmetry --ignore=pymatgen/ext --ignore=pymatgen/command_line
             pkg_id: 4
@@ -31,17 +32,10 @@ jobs:
       GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - uses: conda-incubator/setup-miniconda@v2
         with:
-          python-version: 3.8
-      - name: Cache pip
-        uses: actions/cache@v2
-        with:
-          path: ~/.cache/pip
-          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
-          restore-keys: |
-            ${{ runner.os }}-pip-
+          python-version: 3.9
       - name: Install OpenBabel and Libs
         shell: bash -l {0}
         run: |
@@ -72,15 +66,13 @@ jobs:
     needs: test
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
-      - name: Set up Python 3.8
-        uses: actions/setup-python@v1
+      - uses: actions/checkout@v3
+      - name: Set up Python 3.9
+        uses: actions/setup-python@v2
         with:
-          python-version: 3.8
-      - name: Install deps
-        run: |
-          python -m pip install --upgrade pip
-          pip install -r requirements-dev.txt
+          python-version: 3.9
+      - name: Install Coverage
+        run: pip install coverage
       - name: Download coverage-1
         uses: actions/download-artifact@v1
         with:
 
@@ -1,20 +1,22 @@
-name: Testing Mac Windows
+name: Testing Mac
 
-on: [ pull_request ]
+on: [pull_request]
 
 jobs:
   test:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
 
     strategy:
       max-parallel: 20
       matrix:
-        os: [ macos-latest, windows-latest ]
-        python-version: [ 3.8 ]
+        os: [macos-latest]
+        python-version: ['3.10']
         # This distribution of tests is designed to ensure an approximately even time to finish for parallel jobs.
         pkg:
           - pymatgen/analysis/defects pymatgen/analysis/chemenv pymatgen/analysis/elasticity pymatgen/analysis/magnetism
           - pymatgen/analysis --ignore=pymatgen/analysis/defects --ignore=pymatgen/analysis/chemenv --ignore=pymatgen/analysis/elasticity --ignore=pymatgen/analysis/magnetism
-          - pymatgen/electronic_structure pymatgen/symmetry pymatgen/ext pymatgen/command_line
+          - pymatgen/electronic_structure pymatgen/symmetry pymatgen/command_line  pymatgen/ext
           - pymatgen --ignore=pymatgen/analysis --ignore=pymatgen/electronic_structure --ignore=pymatgen/symmetry --ignore=pymatgen/ext --ignore=pymatgen/command_line
 
     runs-on: ${{ matrix.os }}
@@ -26,30 +28,21 @@ jobs:
       GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v2
         with:
           python-version: ${{ matrix.python-version }}
-      - uses: actions/cache@v2
-        if: startsWith(runner.os, 'macOS')
-        with:
-          path: ~/Library/Caches/pip
-          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
-          restore-keys: |
-            ${{ runner.os }}-pip-
-      - uses: actions/cache@v2
-        if: startsWith(runner.os, 'Windows')
-        with:
-          path: ~\AppData\Local\pip\Cache
-          key: ${{ runner.os }}-pip-${{ hashFiles('**/requirements.txt') }}
-          restore-keys: |
-            ${{ runner.os }}-pip-
+          cache: pip
+          cache-dependency-path: |
+            requirements.txt
+            requirements-dev.txt
+            setup.py
       - name: Install dependencies
         run: |
           pip install --upgrade pip wheel
           pip install -r requirements.txt
-          pip install -r requirements-optional.txt -r requirements-dev.txt
+          pip install -r requirements-dev.txt
           pip install -e .
       - name: pytest ${{ matrix.pkg }}
         run: |
 
@@ -0,0 +1,49 @@
+name: Testing Windows
+
+on: [pull_request]
+
+jobs:
+  test:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
+
+    strategy:
+      max-parallel: 20
+      matrix:
+        os: [windows-latest]
+        python-version: ['3.9']
+        # This distribution of tests is designed to ensure an approximately even time to finish for parallel jobs.
+        pkg:
+          - pymatgen/analysis/defects pymatgen/analysis/chemenv pymatgen/analysis/elasticity pymatgen/analysis/magnetism
+          - pymatgen/analysis --ignore=pymatgen/analysis/defects --ignore=pymatgen/analysis/chemenv --ignore=pymatgen/analysis/elasticity --ignore=pymatgen/analysis/magnetism
+          - pymatgen/electronic_structure pymatgen/symmetry pymatgen/command_line  pymatgen/ext
+          - pymatgen --ignore=pymatgen/analysis --ignore=pymatgen/electronic_structure --ignore=pymatgen/symmetry --ignore=pymatgen/ext --ignore=pymatgen/command_line
+
+    runs-on: ${{ matrix.os }}
+
+    env:
+      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
+      MPLBACKEND: "Agg"
+      PMG_TEST_FILES_DIR: ${{ github.workspace }}/test_files
+      GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
+
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+          cache: pip
+          cache-dependency-path: |
+            requirements.txt
+            requirements-dev.txt
+            setup.py
+      - name: Install dependencies
+        run: |
+          pip install --upgrade pip wheel
+          pip install -r requirements.txt
+          pip install -r requirements-dev.txt
+          pip install -e .
+      - name: pytest ${{ matrix.pkg }}
+        run: |
+          pytest ${{ matrix.pkg }}
@@ -10,6 +10,7 @@ dependencies/spglib*/build
 *.swp
 *.swo
 *.pyd
+*.c
 pymatgen/pymatgen.cfg
 dist
 _build
-Original file line number
+Diff line change
 *.swp
 *.swo
 *.pyd
 +*.c
 pymatgen/pymatgen.cfg
 dist
 _build