[pull] master from materialsproject:master

.editorconfig

@@ -0,0 +1,16 @@
+# https://editorconfig.org/
+root = true
+
+# Default settings for all files.
+[*]
+end_of_line = lf
+insert_final_newline = true
+charset = utf-8
+indent_style = space
+indent_size = 4
+trim_trailing_whitespace = true
+max_line_length = 120
+
+# Set indent size for json and YAML files.
+[*.{json,yml,yaml}]
+indent_size = 2

.gitattributes

@@ -1,4 +1,4 @@
-test_files/* linguist-vendored
-cmd_line/* linguist-vendored
-docs/* linguist-documentation
-docs_rst/* linguist-documentation
+# declare HTML, rST and test files as vendored/docs to exclude them when calculating repo languages on GitHub
+tests/files/**/* linguist-vendored
+docs/**/* linguist-generated
+dev_scripts/**/* linguist-vendored

.github/CODEOWNERS

@@ -0,0 +1,6 @@
+* @shyuep @janosh @mkhorton
+pymatgen/io/ase.py @Andrew-S-Rosen
+pymatgen/io/abinit/* @gmatteo
+pymatgen/io/lobster/* @JaGeo
+pymatgen/ext/* @ml-evs
+tests/ext/* @ml-evs

.github/ISSUE_TEMPLATE/bug_report.yaml

@@ -0,0 +1,69 @@
+name: Report a Bug
+description: Use this template to report a Pymatgen-related bug
+labels: bug
+body:
+  - type: markdown
+    attributes:
+      value: |
+        Try GitHub Codespaces for auto environment setup and streamlined info collection:
+
+        [![Open in Codespaces](https://github.com/codespaces/badge.svg)](https://codespaces.new/materialsproject/pymatgen?quickstart=1)
+
+  - 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?
+    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/code_of_conduct.md

@@ -0,0 +1,75 @@
+# Contributor Covenant Code of Conduct
+
+## Our Pledge
+
+In the interest of fostering an open and welcoming environment, we as
+contributors and maintainers pledge to make participation in our project and
+our community a harassment-free experience for everyone, regardless of age, body
+size, disability, ethnicity, sex characteristics, gender identity and expression,
+level of experience, education, socioeconomic status, nationality, personal
+appearance, race, religion, or sexual identity and orientation.
+
+## Our Standards
+
+Examples of behavior that contributes to creating a positive environment
+include:
+
+* Using welcoming and inclusive language
+* Being respectful of differing viewpoints and experiences
+* Gracefully accepting constructive criticism
+* Focusing on what is best for the community
+* Showing empathy towards other community members
+
+Examples of unacceptable behavior by participants include:
+
+* The use of sexualized language or imagery and unwelcome sexual attention or
+  advances
+* Trolling, insulting/derogatory comments, and personal or political attacks
+* Public or private harassment
+* Publishing others' private information, such as a physical or electronic
+  address, without explicit permission
+* Other conduct which could reasonably be considered inappropriate in a
+  professional setting
+
+## Our Responsibilities
+
+Project maintainers are responsible for clarifying the standards of acceptable
+behavior and are expected to take appropriate and fair corrective action in
+response to any instances of unacceptable behavior.
+
+Project maintainers have the right and responsibility to remove, edit, or
+reject comments, commits, code, wiki edits, issues, and other contributions
+that are not aligned to this Code of Conduct, or to ban temporarily or
+permanently any contributor for other behaviors that they deem inappropriate,
+threatening, offensive, or harmful.
+
+## Scope
+
+This Code of Conduct applies within all project spaces, and it also applies when
+an individual is representing the project or its community in public spaces.
+Examples of representing a project or community include using an official
+project e-mail address, posting via an official social media account, or acting
+as an appointed representative at an online or offline event. Representation of
+a project may be further defined and clarified by project maintainers.
+
+## Enforcement
+
+Instances of abusive, harassing, or otherwise unacceptable behavior may be
+reported by contacting the project team at `ongsp at ucsd dot edu`. All
+complaints will be reviewed and investigated and will result in a response that
+is deemed necessary and appropriate to the circumstances. The project team is
+obligated to maintain confidentiality with regard to the reporter of an incident.
+Further details of specific enforcement policies may be posted separately.
+
+Project maintainers who do not follow or enforce the Code of Conduct in good
+faith may face temporary or permanent repercussions as determined by other
+members of the project's leadership.
+
+## Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant][contrib-cov], version 1.4.
+
+[contrib-cov]: https://www.contributor-covenant.org/version/1/4/code-of-conduct.html
+
+For answers to common questions about this code of conduct, see
+<https://contributor-covenant.org/faq>

.github/release.yml

@@ -0,0 +1,36 @@
+changelog:
+  exclude:
+    authors: [dependabot, github-actions, pre-commit-ci]
+  categories:
+    - title: 💥 Breaking Changes
+      labels: [breaking]
+    - title: 🎉 New Features
+      labels: [feature]
+    - title: 🐛 Bug Fixes
+      labels: [fix]
+    - title: 🛠 Enhancements
+      labels: [enhancement, DX, UX]
+    - title: 📖 Documentation
+      labels: [docs]
+    - title: 🧹 House-Keeping
+      labels: [housekeeping]
+    - title: 🚀 Performance
+      labels: [performance]
+    - title: 🚧 CI
+      labels: [ci]
+    - title: 💡 Refactoring
+      labels: [refactor]
+    - title: 🧪 Tests
+      labels: [tests]
+    - title: 🧹 Linting
+      labels: [linting]
+    - title: 🔒 Security Fixes
+      labels: [security]
+    - title: 🏥 Package Health
+      labels: [pkg]
+    - title: 📦 Dependencies
+      labels: [dependencies, outdated]
+    - title: 🏷️ Type Hints
+      labels: [types]
+    - title: 🤷‍♂️ Other Changes
+      labels: ["*"]

.github/workflows/issue-metrics.yml

@@ -0,0 +1,44 @@
+name: Monthly issue metrics
+on:
+  workflow_dispatch:
+  schedule:
+    - cron: "3 2 1 * *" # Run at 2:03am on the first of every month
+
+permissions:
+  contents: read
+
+jobs:
+  build:
+    # prevent this action from running on forks
+    if: github.repository == 'materialsproject/pymatgen'
+    name: issue metrics
+    runs-on: ubuntu-latest
+    permissions:
+      issues: write
+      pull-requests: read
+    steps:
+      - name: Get dates for last month
+        shell: bash
+        run: |
+          # Calculate the first day of the previous month
+          first_day=$(date -d "last month" +%Y-%m-01)
+
+          # Calculate the last day of the previous month
+          last_day=$(date -d "$first_day +1 month -1 day" +%Y-%m-%d)
+
+          # Set an environment variable with the date range
+          echo "$first_day..$last_day"
+          echo "last_month=$first_day..$last_day" >> "$GITHUB_ENV"
+
+      - name: Run issue-metrics tool
+        uses: github/issue-metrics@v3
+        env:
+          GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          SEARCH_QUERY: 'repo:materialsproject/pymatgen is:issue created:${{ env.last_month }} -reason:"not planned"'
+
+      - name: Create issue
+        uses: peter-evans/create-issue-from-file@v5
+        with:
+          title: Monthly issue metrics report
+          token: ${{ secrets.GITHUB_TOKEN }}
+          content-filepath: ./issue_metrics.md