Merge remote-tracking branch 'trunk/master'

.github/ISSUE_TEMPLATE/bug_report.yaml

@@ -0,0 +1,63 @@
+name: Report a Bug
+description: Use this template to report a Pymatgen-related bug
+labels: bug
+body:
+  - type: input
+    id: python-version
+    attributes:
+      label: Python version
+      description: Use `python --version` to get Python version
+      placeholder: ex. Python 3.11.5
+    validations:
+      required: true
+
+  - type: input
+    id: pmg-version
+    attributes:
+      label: Pymatgen version
+      description: Use `pip show pymatgen | grep Version` to get Pymatgen version
+      placeholder: ex. 2023.12.18
+    validations:
+      required: true
+
+  - type: input
+    id: os
+    attributes:
+      label: Operating system version
+      placeholder: ex. Ubuntu 22.04 LTS
+    validations:
+      required: false
+
+  - type: textarea
+    id: current-behavior
+    attributes:
+      label: Current behavior
+      description: What bad behavior do you see?
+      render: Python
+    validations:
+      required: true
+
+  - type: textarea
+    id: expected-behavior
+    attributes:
+      label: Expected Behavior
+      description: What did you expect to see?
+    validations:
+      required: true
+
+  - type: textarea
+    id: code-snippet
+    attributes:
+      label: Minimal example
+      description: Please provide a minimal code snippet to reproduce this bug.
+      render: Python
+    validations:
+      required: false
+
+  - type: textarea
+    id: files
+    attributes:
+      label: Relevant files to reproduce this bug
+      description: Please upload relevant files to help reproduce this bug, or logs if helpful.
+    validations:
+      required: false

.github/ISSUE_TEMPLATE/feature_request.yaml

@@ -0,0 +1,29 @@
+name: Feature Request
+description: Use this template to request a new feature
+labels: enhancement
+body:
+  - type: textarea
+    id: feature
+    attributes:
+      label: Feature Requested
+      description: Specify the feature and provide examples or use cases.
+    validations:
+      required: true
+
+  - type: textarea
+    id: solution
+    attributes:
+      label: Proposed Solution
+      description: Share your thoughts on how the feature could be implemented.
+      placeholder: Implement a new method that ...
+    validations:
+      required: true
+
+  - type: textarea
+    id: relevant
+    attributes:
+      label: Relevant Information
+      description: Additional context or links for understanding or implementing the feature.
+      placeholder: Use cases, related discussions, relevant literature, ...
+    validations:
+      required: false

.github/workflows/lint.yml

@@ -16,7 +16,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: "3.9"
 

.github/workflows/release.yml

@@ -36,7 +36,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
           cache: pip
@@ -68,6 +68,10 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip wheel
+
+          # TODO remove next line installing ase from main branch until FrechetCellFilter is released
+          pip install git+https://gitlab.com/ase/ase
+
           python -m pip install numpy cython packaging
           python -m pip install -e '.[dev,optional]'
       - name: pytest
@@ -89,7 +93,7 @@ jobs:
       - name: Check out repo
         uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         name: Install Python
         with:
           python-version: "3.11"
@@ -134,7 +138,7 @@ jobs:
       id-token: write
     steps:
       - name: Set up Python 3.11
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: 3.11
 

.github/workflows/test.yml

@@ -54,7 +54,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
           cache: pip
@@ -97,8 +97,11 @@ jobs:
         continue-on-error: true # This is not critical to succeed.
       - name: Install dependencies
         run: |
-          python -m pip install --upgrade pip wheel
           python -m pip install numpy cython packaging
+
+          # TODO remove next line installing ase from main branch until FrechetCellFilter is released
+          pip install git+https://gitlab.com/ase/ase
+
           python -m pip install -e '.[dev,optional]'
 
       - name: pytest split ${{ matrix.split }}

.pre-commit-config.yaml

@@ -8,10 +8,10 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.1.5
+    rev: v0.1.9
     hooks:
       - id: ruff
-        args: [--fix]
+        args: [--fix, --unsafe-fixes]
       - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
@@ -22,7 +22,7 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.6.1
+    rev: v1.7.1
     hooks:
       - id: mypy
 
@@ -35,7 +35,7 @@ repos:
         additional_dependencies: [tomli] # needed to read pyproject.toml below py3.11
 
   - repo: https://github.com/MarcoGorelli/cython-lint
-    rev: v0.15.0
+    rev: v0.16.0
     hooks:
       - id: cython-lint
         args: [--no-pycodestyle]
@@ -47,7 +47,7 @@ repos:
       - id: blacken-docs
 
   - repo: https://github.com/igorshubovych/markdownlint-cli
-    rev: v0.37.0
+    rev: v0.38.0
     hooks:
       - id: markdownlint
         # MD013: line too long

README.md

@@ -67,7 +67,7 @@ The minimum Python version is 3.9. Some extra functionality (e.g., generation of
 
 ## Change Log
 
-Please check [GitHub releases](https://github.com/materialsproject/pymatgen/releases) and [commit history](https://github.com/materialsproject/pymatgen/commits/master) for the latest changes. A legacy changelog is still up at <https://pymatgen.org/change_log>.
+See [GitHub releases](https://github.com/materialsproject/pymatgen/releases), [`docs/CHANGES.md`](docs/CHANGES.md) or [commit history](https://github.com/materialsproject/pymatgen/commits/master) in increasing order of details.
 
 ## Using pymatgen
 
@@ -105,7 +105,8 @@ Pymatgen is released under the MIT License. The terms of the license are as foll
 
 ## About the Pymatgen Development Team
 
-Shyue Ping Ong of the [Materials Virtual Lab] started Pymatgen in 2011 and is still the project lead.
+Shyue Ping Ong (@shyuep) of the [Materials Virtual Lab] started Pymatgen in 2011 and is still the project lead.
+Janosh Riebesell (@janosh) and Matthew Horton (@mkhorton) are co-maintainers.
 
 The [`pymatgen` development team] is the set of all contributors to the `pymatgen` project, including all subprojects.