Merge branch 'main' into fairchem_cpp

Author: zulissimeta

.github/dependabot.yml

@@ -17,6 +17,7 @@ updates:
     - "misko"
     - "mshuaibii"
     - "lbluque"
+  open-pull-requests-limit: 20
 
 # Python dependencies
 - package-ecosystem: pip
@@ -34,9 +35,5 @@ updates:
     - "misko"
     - "mshuaibii"
     - "lbluque"
+  open-pull-requests-limit: 20
 
-# to ignore certain dependencies
-#ignore:
-#  - dependency-name: pymatgen
-#    versions:
-#      -

.github/release-drafter-data-omc.yml

@@ -0,0 +1,37 @@
+include-paths:
+  - src/fairchem/data/omc
+  - packages/fairchem-data-omc
+tag-prefix: fairchem_data_omc
+tag-template: 'fairchem_data_omc-$RESOLVED_VERSION'
+name-template: 'fairchem_data_omc-$RESOLVED_VERSION'
+exclude-contributors: [github-actions]
+categories:
+  - title: New Features / Enhancements
+    labels: [enhancement]
+  - title: Bug Fixes
+    labels: [bug]
+  - title: Documentation
+    labels: [documentation]
+  - title: Tests
+    labels: [test]
+  - title: Deprecations
+    labels: [deprecation]
+  - title: Dependencies
+    labels: [dependencies]
+  - title: Other Changes
+    labels: ["*"]
+version-resolver:
+  major:
+    labels:
+      - 'major'
+  minor:
+    labels:
+      - 'minor'
+  patch:
+    labels:
+      - 'patch'
+  default: patch
+template: |
+  ## What’s Changed
+
+  $CHANGES

.github/workflows/build.yml

@@ -9,7 +9,7 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
         with:
           fetch-depth: 0 # Optional, use if you use setuptools_scm
 
@@ -26,7 +26,7 @@ jobs:
       - name: Build
         run: |
           # add packages that are supposed to be built to this list
-          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-data-omat fairchem-lammps
+          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-data-omat fairchem-data-omc fairchem-lammps
           do
             pushd packages/$package
             hatch build
@@ -36,37 +36,43 @@ jobs:
       # unfortunately there isn't a clean way to upload artifacts separately so just copy
       # for each new package right now
       - name: Upload core artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
           name: dist-core
           path: dist-core/*
 
       - name: Upload data-oc artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
           name: dist-data-oc
           path: dist-data-oc/*
 
       - name: Upload demo-ocpapi artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
           name: dist-demo-ocpapi
           path: dist-demo-ocpapi/*
 
       - name: Upload applications-cattsunami artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
           name: dist-applications-cattsunami
           path: dist-applications-cattsunami/*
 
       - name: Upload lammps artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
           name: dist-lammps
           path: dist-lammps/*
 
       - name: Upload omat artifact
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v6
         with:
-          name: dist-omat
-          path: dist-omat/*
+          name: dist-data-omat
+          path: dist-data-omat/*
+
+      - name: Upload omc artifact
+        uses: actions/upload-artifact@v6
+        with:
+          name: dist-data-omc
+          path: dist-data-omc/*

.github/workflows/build_docs.yml

@@ -25,7 +25,7 @@ jobs:
 
     # Check out the code
     - name: Checkout code
-      uses: actions/checkout@v5
+      uses: actions/checkout@v6
       with:
         # The path to the sha of the commit we want to build will depend
         # on the trigger type. If a workflow_run trigger, then we want
@@ -45,8 +45,8 @@ jobs:
       with:
           status-context: '${{ github.job }}'
 
-    - name: Install pandoc
-      run: sudo apt-get -y install pandoc
+    - name: Install pandoc and ffmpeg
+      run: sudo apt-get update && sudo apt-get -y install pandoc ffmpeg
 
     # Install dependencies
     - name: Set up Python
@@ -57,8 +57,12 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install -e packages/fairchem-core[docs,adsorbml,extras] -e packages/fairchem-data-oc[dev] -e packages/fairchem-applications-cattsunami
-        pip install -r tests/requirements.txt # pin test packages
+        pip install \
+          packages/fairchem-core[docs,adsorbml,extras] \
+          packages/fairchem-data-oc[dev] \
+          packages/fairchem-applications-cattsunami \
+          packages/fairchem-data-omat \
+          -r tests/requirements.txt # pin test packages
 
     # Build the book
     - name: Build the book
@@ -69,12 +73,12 @@ jobs:
         FAST_DOCS: ${{ (github.event_name != 'push' || github.ref != 'refs/heads/main') && 'true' || '' }}
       run: |
         # Convert MyST markdown files to Jupyter notebooks if needed to get download as ipynb buttons
-        jupytext --to ipynb ./docs/uma_tutorials/uma_tutorial.md
+        jupytext --to ipynb ./docs/uma_tutorials/*.md
         # find ./docs/ -name "*.md" -exec grep -q "format_name: myst" {} \; -print0 | xargs -0 jupytext --to ipynb
         jupyter-book build docs
 
     - name: Upload documentation artifact
-      uses: actions/upload-artifact@v5
+      uses: actions/upload-artifact@v6
       with:
         name: docs-html
         path: docs/_build/html/*

.github/workflows/deploy_docs.yml

@@ -18,7 +18,7 @@ jobs:
 
     steps:
       - name: Download docs artifact
-        uses: actions/download-artifact@v6
+        uses: actions/download-artifact@v7
         with:
           name: docs-html
           path: docs-html/

.github/workflows/integration-test.yml

@@ -15,14 +15,14 @@ jobs:
         python_version: ['3.10', '3.12']
 
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
       - name: Set up Python ${{ matrix.python_version }}
         uses: actions/setup-python@v6
         with:
           python-version:  ${{ matrix.python_version }}
 
       - name: Cache pip
-        uses: actions/cache@v4
+        uses: actions/cache@v5
         with:
           path: ~/.cache/pip
           key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}

.github/workflows/label_checker.yml

@@ -8,7 +8,7 @@ jobs:
   check-labels:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
       - name: Labels not added (patch, minor, major, dependencies)
         if: >
           contains(github.event.pull_request.labels.*.name, 'patch') == false &&

.github/workflows/lint.yml

@@ -15,7 +15,7 @@ jobs:
       max-parallel: 6
 
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
       - name: Set up Python
         uses: actions/setup-python@v6
         with:

.github/workflows/perf-test.yml

@@ -22,7 +22,7 @@ jobs:
     steps:
       # Check out the code
       - name: Checkout code
-        uses: actions/checkout@v5
+        uses: actions/checkout@v6
         with:
           # The path to the sha of the commit we want to test will depend
           # on the trigger type. If a workflow_run trigger, then we want

.github/workflows/release-drafter-data-omc.yml

@@ -0,0 +1,28 @@
+name: Release Drafter - fairchem-data-omc
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - 'src/fairchem/data/omc/**'
+      - 'packages/fairchem-data-omc/**'
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  update_release_draft:
+    permissions:
+        # write permission is required to create a github release
+        contents: write
+        pull-requests: read
+    runs-on: ubuntu-latest
+    steps:
+      - uses: release-drafter/release-drafter@v6
+        with:
+          disable-autolabeler: true
+          config-name: release-drafter-data-omc.yml
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}