Bump min ASE to 3.23.0

.github/workflows/test.yml

@@ -13,7 +13,9 @@ jobs:
       fail-fast: true
       matrix:
         os: [ubuntu-latest, macos-14, windows-latest]
-        python-version: ["3.10", "3.12"]
+        version:
+          - { python: "3.10", resolution: highest }
+          - { python: "3.12", resolution: lowest-direct }
     runs-on: ${{ matrix.os }}
 
     steps:
@@ -23,7 +25,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: ${{ matrix.python-version }}
+          python-version: ${{ matrix.version.python }}
           cache: pip
           cache-dependency-path: pyproject.toml
 
@@ -36,10 +38,7 @@ jobs:
 
           python setup.py build_ext --inplace
 
-          uv pip install -e .[test] --system
-
-          # TODO remove next line installing ase from main branch when FrechetCellFilter is released
-          uv pip install --upgrade 'ase@git+https://gitlab.com/ase/ase' --system
+          uv pip install -e .[test] --system --resolution=${{ matrix.version.resolution }}
 
       - name: Run Tests
         run: pytest --capture=no --cov --cov-report=xml

chgnet/model/dynamics.py

@@ -242,13 +242,13 @@ def relax(
                 Default = True
             ase_filter (str | ase.filters.Filter): The filter to apply to the atoms
                 object for relaxation. Default = FrechetCellFilter
-                Used to default to ExpCellFilter but was removed due to bug reported in
-                https://gitlab.com/ase/ase/-/issues/1321 and fixed in
+                Default used to be ExpCellFilter which was removed due to bug reported
+                in https://gitlab.com/ase/ase/-/issues/1321 and fixed in
                 https://gitlab.com/ase/ase/-/merge_requests/3024.
             save_path (str | None): The path to save the trajectory.
                 Default = None
-            loginterval (int | None): Interval for logging trajectory and crystal feas
-                Default = 1
+            loginterval (int | None): Interval for logging trajectory and crystal
+                features. Default = 1
             crystal_feas_save_path (str | None): Path to save crystal feature vectors
                 which are logged at a loginterval rage
                 Default = None
@@ -262,30 +262,18 @@ def relax(
             dict[str, Structure | TrajectoryObserver]:
                 A dictionary with 'final_structure' and 'trajectory'.
         """
-        try:
-            import ase.filters as filter_classes
-            from ase.filters import Filter
-
-        except ImportWarning:
-            import ase.constraints as filter_classes
-            from ase.constraints import Filter
-
-            if ase_filter == "FrechetCellFilter":
-                ase_filter = "ExpCellFilter"
-            print(
-                "Failed to import ase.filters. Default filter to ExpCellFilter. "
-                "For better relaxation accuracy with the new FrechetCellFilter, "
-                "run pip install git+https://gitlab.com/ase/ase"
-            )
+        import ase.filters as filters
+        from ase.filters import Filter
+
         valid_filter_names = [
             name
-            for name, cls in inspect.getmembers(filter_classes, inspect.isclass)
+            for name, cls in inspect.getmembers(filters, inspect.isclass)
             if issubclass(cls, Filter)
         ]
 
         if isinstance(ase_filter, str):
             if ase_filter in valid_filter_names:
-                ase_filter = getattr(filter_classes, ase_filter)
+                ase_filter = getattr(filters, ase_filter)
             else:
                 raise ValueError(
                     f"Invalid {ase_filter=}, must be one of {valid_filter_names}. "

examples/basics.ipynb

@@ -19,8 +19,7 @@
     "    from chgnet.model import CHGNet\n",
     "except ImportError:\n",
     "    # install CHGNet (only needed on Google Colab or if you didn't install CHGNet yet)\n",
-    "    !pip install chgnet\n",
-    "    !pip install git+https://gitlab.com/ase/ase"
+    "    !pip install chgnet"
    ]
   },
   {

pyproject.toml

@@ -1,7 +1,3 @@
-[build-system]
-requires = ["Cython", "setuptools>=65.0", "wheel"]
-build-backend = "setuptools.build_meta"
-
 [project]
 name = "chgnet"
 version = "0.3.6"
@@ -11,9 +7,9 @@ requires-python = ">=3.9"
 readme = "README.md"
 license = { text = "Modified BSD" }
 dependencies = [
-    "ase",
+    "ase>=3.23.0",
     "cython>=0.29.26",
-    "numpy>=1.21.6",
+    "numpy>=1.26",
     "nvidia-ml-py3>=7.352.0",
     "pymatgen>=2023.10.11",
     "torch>=1.11.0",
@@ -32,10 +28,10 @@ classifiers = [
 ]
 
 [project.optional-dependencies]
-test = ["pytest", "pytest-cov"]
+test = ["pytest-cov>=4", "pytest>=8"]
 # needed to run interactive example notebooks
-examples = ["crystal-toolkit", "pandas"]
-docs = ["lazydocs"]
+examples = ["crystal-toolkit>=2023.11.3", "pandas>=2.2"]
+docs = ["lazydocs>=0.4"]
 
 [project.urls]
 Source = "https://github.com/CederGroupHub/chgnet"
@@ -48,9 +44,14 @@ find = { include = ["chgnet*"], exclude = ["tests", "tests*"] }
 "chgnet" = ["*.json"]
 "chgnet.pretrained" = ["*", "**/*"]
 
+[build-system]
+requires = ["Cython", "setuptools>=65.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
 [tool.ruff]
 target-version = "py39"
-include = ["**/pyproject.toml", "*.ipynb", "*.py", "*.pyi"]
+extend-include = ["*.ipynb"]
+
 [tool.ruff.lint]
 select = ["ALL"]
 ignore = [
@@ -90,6 +91,9 @@ pydocstyle.convention = "google"
 isort.required-imports = ["from __future__ import annotations"]
 isort.split-on-trailing-comma = false
 
+[tool.ruff.format]
+docstring-code-format = true
+
 [tool.ruff.lint.per-file-ignores]
 "site/*" = ["INP001", "S602"]
 "tests/*" = ["ANN201", "D100", "D103", "FBT001", "FBT002", "INP001", "S101"]
@@ -98,7 +102,6 @@ isort.split-on-trailing-comma = false
 "chgnet/**/*" = ["T201"]
 "__init__.py" = ["F401"]
 
-
 [tool.coverage.run]
 source = ["chgnet"]