materialsproject · tsmathis · Sep 19, 2024 · Sep 10, 2024 · Sep 10, 2024 · Sep 10, 2024
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -2,16 +2,57 @@ name: testing
 
 on:
   push:
-    branches:
-      - main
-
+    branches: [main]
   pull_request:
-    branches:
-      - main
+    branches: [main]
 
 jobs:
+  check-enums:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          ref: ${{ github.event.pull_request.head.ref }}
+          fetch-depth: 0
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.10"
+          cache: pip
+
+      - name: Install dependencies
+        run: |
+          pip install --upgrade pip pip-tools black ruamel.yaml
+          pip install --user --no-deps -e ./emmet-core
+
+      - name: Generate enums and check output
+        id: enums
+        shell: bash -l {0}
+        run: |
+          set -e
+          python emmet-core/dev_scripts/generate_enums.py
+          black emmet-core/emmet/core/*/calc_types/enums.py
+          echo "count=$(git diff --exit-code --quiet HEAD emmet-core/emmet/core/*/calc_types/enums.py || echo "1")" >> $GITHUB_OUTPUT
+          echo "files=$(git ls-files --exclude-standard --others emmet-core/emmet/core/*/calc_types/enums.py | wc -l | xargs)" >> $GITHUB_OUTPUT
+
+      - name: Commit & push enums changes
+        shell: bash -l {0}
+        run: |
+          set -e
+          if [[ "${{ steps.enums.outputs.count }}" != "0" || "${{ steps.enums.outputs.files }}" != "0" ]]; then
+            git config user.name github-actions
+            git config user.email [email protected]
+            git add emmet-core/emmet/core/*/calc_types/enums.py
+            git commit -m "[automated commit] update calc type enums"
+            git push
+          else
+            echo "No changes detected in enum files."
+          fi
+
   test:
     name: ${{ matrix.package }} (${{ matrix.os }}/py${{ matrix.python-version }})
+    needs: check-enums
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
@@ -21,6 +62,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
         with:
+          ref: ${{ github.event.pull_request.head.ref }}
           fetch-depth: 0
 
       - name: Set up Miniconda
@@ -40,6 +82,9 @@ jobs:
           python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools
           python${{ matrix.python-version }} -m pip install --user `grep numpy ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt`
           python${{ matrix.python-version }} -m pip install --user -r ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
+        env:
+          CC: gcc-10
+          CXX: g++-10
 
       - name: Install editable emmet-core if needed
         shell: bash -l {0}

diff --git a/emmet-api/Dockerfile b/emmet-api/Dockerfile
@@ -1,4 +1,4 @@
-FROM materialsproject/devops:python-3.1013.18 AS base
+FROM materialsproject/devops:python-3.1015.0 AS base
 RUN apt-get update && apt-get install -y --no-install-recommends libopenblas-dev libjpeg62 && apt-get clean
 
 FROM base AS builder

diff --git a/emmet-api/requirements/ubuntu-latest_py3.10.txt b/emmet-api/requirements/ubuntu-latest_py3.10.txt
@@ -183,7 +183,7 @@ pydantic-settings==2.5.2
     #   maggma
 pydash==8.0.3
     # via maggma
-pymatgen==2024.9.17
+pymatgen==2024.9.17.1
     # via
     #   emmet-core
     #   mp-pyrho
@@ -193,7 +193,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-api (setup.py)
 pymatgen-analysis-defects==2024.7.19
     # via emmet-api (setup.py)
-pymongo==4.8.0
+pymongo==4.9
     # via maggma
 pynacl==1.5.0
     # via paramiko

diff --git a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt
@@ -309,7 +309,7 @@ pyflakes==3.2.0
     # via flake8
 pygments==2.18.0
     # via mkdocs-material
-pymatgen==2024.9.17
+pymatgen==2024.9.17.1
     # via
     #   emmet-core
     #   mp-pyrho
@@ -323,7 +323,7 @@ pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.8.0
+pymongo==4.9
     # via maggma
 pynacl==1.5.0
     # via paramiko
@@ -453,7 +453,7 @@ urllib3==2.2.3
     #   types-requests
 uvicorn==0.30.6
     # via maggma
-virtualenv==20.26.4
+virtualenv==20.26.5
     # via pre-commit
 watchdog==5.0.2
     # via mkdocs

diff --git a/emmet-api/requirements/ubuntu-latest_py3.11.txt b/emmet-api/requirements/ubuntu-latest_py3.11.txt
@@ -181,7 +181,7 @@ pydantic-settings==2.5.2
     #   maggma
 pydash==8.0.3
     # via maggma
-pymatgen==2024.9.17
+pymatgen==2024.9.17.1
     # via
     #   emmet-core
     #   mp-pyrho
@@ -191,7 +191,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-api (setup.py)
 pymatgen-analysis-defects==2024.7.19
     # via emmet-api (setup.py)
-pymongo==4.8.0
+pymongo==4.9
     # via maggma
 pynacl==1.5.0
     # via paramiko

diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt
@@ -305,7 +305,7 @@ pyflakes==3.2.0
     # via flake8
 pygments==2.18.0
     # via mkdocs-material
-pymatgen==2024.9.17
+pymatgen==2024.9.17.1
     # via
     #   emmet-core
     #   mp-pyrho
@@ -319,7 +319,7 @@ pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.8.0
+pymongo==4.9
     # via maggma
 pynacl==1.5.0
     # via paramiko
@@ -441,7 +441,7 @@ urllib3==2.2.3
     #   types-requests
 uvicorn==0.30.6
     # via maggma
-virtualenv==20.26.4
+virtualenv==20.26.5
     # via pre-commit
 watchdog==5.0.2
     # via mkdocs

diff --git a/emmet-builders/emmet/builders/vasp/mp_potcar_stats.json.gz b/emmet-builders/emmet/builders/vasp/mp_potcar_stats.json.gz
diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10.txt b/emmet-builders/requirements/ubuntu-latest_py3.10.txt
@@ -230,7 +230,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymongo==4.8.0
+pymongo==4.9
     # via
     #   maggma
     #   matminer

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt
@@ -449,7 +449,7 @@ pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.8.0
+pymongo==4.9
     # via
     #   maggma
     #   matminer
@@ -646,7 +646,7 @@ urllib3==2.2.3
     #   requests
     #   torchdata
     #   types-requests
-virtualenv==20.26.4
+virtualenv==20.26.5
     # via pre-commit
 watchdog==5.0.2
     # via mkdocs

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11.txt b/emmet-builders/requirements/ubuntu-latest_py3.11.txt
@@ -228,7 +228,7 @@ pymatgen-analysis-alloys==0.0.6
     # via emmet-core
 pymatgen-analysis-diffusion==2023.8.15
     # via emmet-core
-pymongo==4.8.0
+pymongo==4.9
     # via
     #   maggma
     #   matminer

diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt
@@ -445,7 +445,7 @@ pymdown-extensions==10.9
     # via
     #   mkdocs-material
     #   mkdocstrings
-pymongo==4.8.0
+pymongo==4.9
     # via
     #   maggma
     #   matminer
@@ -636,7 +636,7 @@ urllib3==2.2.3
     #   requests
     #   torchdata
     #   types-requests
-virtualenv==20.26.4
+virtualenv==20.26.5
     # via pre-commit
 watchdog==5.0.2
     # via mkdocs