NEB calculator with example of LiFePO4 by M3GNet-MS, M3GNet-DIRECT, a…

…nd CHGNet (#13) * Add NEB calculator * update M3GNet loading to make M3GNet-DIRECT the default * add visualization * improve test coverage * bump actions/setup-python to v5, checkout to v4 * compress to ~15% orig size * format and rename examples/LiFePO4-NEB.ipynb * fix relaxor spelling and add doc str * use enumerate in NEBCalc.calc() and document return value unit * from_end_images rename nimages kwarg to n_images * sort notebook imports * drop black for ruff format in CI --------- Co-authored-by: JiQi535 <[email protected]> Co-authored-by: Janosh Riebesell <[email protected]>
materialsvirtuallab · Dec 11, 2023 · e099a3b · e099a3b
1 parent ac70860
commit e099a3b
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Showing 11 changed files with 1,083 additions and 20 deletions.
diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml
@@ -11,24 +11,21 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
           fetch-depth: 0
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: 3.11
       - name: Install dependencies
         run: |
-          pip install ruff black mypy
+          pip install ruff mypy
       - name: ruff
         run: |
           ruff --version
           ruff check matcalc
-      - name: black
-        run: |
-          black --version
-          black --check --diff --color matcalc
+          ruff format matcalc --check
       - name: mypy
         run: |
           mypy --version

diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -27,9 +27,9 @@ jobs:
       PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python
 
     steps:
-      - uses: actions/checkout@v3
+      - 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
@@ -52,8 +52,8 @@ jobs:
     if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
-      - uses: actions/setup-python@v4
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
         name: Install Python
         with:
           python-version: "3.11"
@@ -75,7 +75,7 @@ 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
       - name: Get build artifacts

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -6,7 +6,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.1.6
+    rev: v0.1.7
     hooks:
       - id: ruff
         args: [--fix]
@@ -30,7 +30,7 @@ repos:
     hooks:
       - id: codespell
         stages: [commit, commit-msg]
-        exclude_types: [html, svg, javascript]
+        exclude_types: [html, svg, javascript, jupyter]
         exclude: ^.+\.lock$ # ignore lock files
         additional_dependencies: [tomli] # needed to read pyproject.toml below py3.11