Merge branch 'master' of https://github.com/rkingsbury/pymatgen

.gitattributes

@@ -1,5 +1,5 @@
 # declare HTML, rST and test files as vendored/docs to exclude them when calculating repo languages on GitHub
-**/test_files/**/* linguist-vendored
+tests/files/**/* linguist-vendored
 cmd_line/* linguist-vendored
 docs/**/* linguist-generated
 docs_rst/**/* linguist-documentation

.github/ISSUE_TEMPLATE/bug_report.md

@@ -3,30 +3,32 @@ name: Bug report
 about: Create a report to help us improve
 ---
 
-**Describe the bug**
-A clear and concise description of what the bug is.
+#### Description
+
+A clear and concise bug description.
+
+#### Repro
 
-**To Reproduce**
 Steps to reproduce the behavior:
 
 1. Go to '...'
 1. Click on '....'
 1. Scroll down to '....'
 1. See error
 
-Provide any example files that are needed to reproduce the error,
-especially if the bug pertains to parsing of a file.
+Provide any example files that are needed to reproduce the error, especially if the bug pertains to parsing a file. If the file format is not supported by GitHub, zip it into an archive and upload that.
 
-**Expected behavior**
-A clear and concise description of what you expected to happen.
+#### Expected behavior
 
-**Screenshots**
-If applicable, add screenshots to help explain your problem.
+What do you expect to happen?
 
-**Environment (please supply relevant versions and platform info):**
+#### Environment
+
+Relevant versions and platform info:
 
 - OS: (e.g. Mac, Windows, Linux)
-- Version (e.g. 2022.11.17)
+- Version (e.g. v2023.05.10)
+
+#### Additional context
 
-**Additional context**
-Add any other context about the problem here.
+More context like related issues/PRs.

.github/ISSUE_TEMPLATE/feature_request.md

@@ -1,16 +1,20 @@
 ---
-name: Feature request
-about: Suggest an idea for this project
+name: Feature Request
+about: Propose a new idea for this project
 ---
 
-**Is your feature request related to a problem? Please describe.**
-A clear and concise description of what the problem is. Ex. I'm always frustrated when (...)
+#### Problem
 
-**Describe the solution you'd like**
-A clear and concise description of what you want to happen.
+Briefly describe the problem you're experiencing.
 
-**Describe alternatives you've considered**
-A clear and concise description of any alternative solutions or features you've considered.
+#### Proposed Solution
 
-**Additional context**
-Add any other context or screenshots about the feature request here.
+Detail the feature or solution you'd like to see implemented.
+
+#### Alternatives
+
+List any alternative solutions or features you've considered.
+
+#### Additional Info
+
+Provide any further context or relevant screenshots.

.github/PULL_REQUEST_TEMPLATE.md

@@ -1,34 +1,27 @@
 ## Summary
 
-Include a summary of major changes in bullet points:
+Major changes:
 
-- Feature 1
-- Feature 2
-- Fix 1
-- Fix 2
+- feature 1: ...
+- fix 1: ...
 
-## Todo (if any)
+## Todos
 
-If this is a work-in-progress, write something about what else needs to be done
+If this is work in progress, what else needs to be done?
 
-- Feature 1 supports A, but not B.
+- feature 2: ...
+- fix 2:
 
 ## Checklist
 
-Work-in-progress pull requests are encouraged, but please put \[WIP\] in the pull request title.
+- [ ] Google format doc strings added. Check with `ruff`.
+- [ ] Type annotations included. Check with `mypy`.
+- [ ] Tests added for new features/fixes.
+- [ ] If applicable, new classes/functions/modules have [`duecredit`](https://github.com/duecredit/duecredit) `@due.dcite` decorators to reference relevant papers by DOI ([example](https://github.com/materialsproject/pymatgen/blob/91dbe6ee9ed01d781a9388bf147648e20c6d58e0/pymatgen/core/lattice.py#L1168-L1172))
 
-Before a pull request can be merged, the following items must be checked:
-
-- [ ] Doc strings 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 path/to/file.py`](https://github.com/python/mypy) 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. We highly recommended installing `pre-commit` hooks. Simply Run
+Tip: Install `pre-commit` hooks to auto-check types and linting before every commit:
 
 ```sh
 pip install -U pre-commit
 pre-commit install
 ```
-
-in the repo's root directory. Afterwards linters will run before every commit and abort if any issues pop up.

.github/dependabot.yml

@@ -1,11 +1,11 @@
-version: 2
-updates:
-  - package-ecosystem: github-actions
-    directory: /
-    schedule:
-      interval: monthly
+# version: 2
+# updates:
+#   - package-ecosystem: github-actions
+#     directory: /
+#     schedule:
+#       interval: monthly
 
-  - package-ecosystem: pip
-    directory: /
-    schedule:
-      interval: monthly
+#   - package-ecosystem: pip
+#     directory: /
+#     schedule:
+#       interval: monthly

.github/workflows/lint.yml

@@ -20,7 +20,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: '3.11'
+          python-version: "3.11"
           cache: pip
           cache-dependency-path: setup.py
 
@@ -31,7 +31,7 @@ jobs:
       - name: ruff
         run: |
           ruff --version
-          ruff check . --ignore 'D,SIM'
+          ruff . --ignore D
 
       - name: black
         run: |