update before hf

README.md

@@ -1,3 +1,8 @@
+---
+sdk: streamlit
+sdk_version: 1.25.0 # The latest supported version
+---
+
 # mlip-arena
 
 MLIP Arena is an open-source platform for benchmarking machine learning interatomic potentials (MLIPs). The platform provides a unified interface for users to evaluate the performance of their models on a variety of tasks, including single-point density functional theory calculations and molecular dynamics simulations. The platform is designed to be extensible, allowing users to contribute new models, benchmarks, and training data to the platform.

mlip_arena/models/__init__.py

@@ -57,7 +57,7 @@ class MLIPCalculator(Calculator):
         # self.implemented_properties = ["energy", "forces", "stress"]
 
     def calculate(
-        self, atoms: Atoms, properties: list[str], system_changes: list = all_changes
+        self, atoms: Atoms, properties: list[str], system_changes: list = all_changes,
     ):
         """Calculate energies and forces for the given Atoms object"""
         super().calculate(atoms, properties, system_changes)

mlip_arena/models/utils.py

@@ -6,22 +6,19 @@ from typing import Any
 
 import torch
 from ase.calculators.calculator import Calculator
-from ase.calculators.mixing import SumCalculator
-from torch_dftd.torch_dftd3_calculator import TorchDFTD3Calculator
 
 from mlip_arena.models import REGISTRY
 
 MLIPMap = {
     model: getattr(
-        importlib.import_module(f"{__package__}.{metadata['module']}"), model
+        importlib.import_module(f"{__package__}.{metadata['module']}"), model,
     )
     for model, metadata in REGISTRY.items()
 }
 
 
 class EXTMLIPEnum(Enum):
-    """
-    Enumeration class for EXTMLIP models.
+    """Enumeration class for EXTMLIP models.
 
     Attributes:
         M3GNet (str): M3GNet model.
@@ -57,7 +54,7 @@ def get_freer_device() -> torch.device:
     free_gpu_index = mem_free.index(max(mem_free))
 
     print(
-        f"Selected GPU {free_gpu_index} with {mem_free[free_gpu_index] / 1024**2:.2f} MB free memory from {device_count} GPUs"
+        f"Selected GPU {free_gpu_index} with {mem_free[free_gpu_index] / 1024**2:.2f} MB free memory from {device_count} GPUs",
     )
 
     return torch.device(f"cuda:{free_gpu_index}")
@@ -65,7 +62,6 @@ def get_freer_device() -> torch.device:
 
 def external_ase_calculator(name: EXTMLIPEnum, **kwargs: Any) -> Calculator:
     """Construct an ASE calculator from an external third-party MLIP packages"""
-
     calculator = None
     device = get_freer_device()
 

pyproject.toml

@@ -39,18 +39,42 @@ Homepage = "https://github.com/atomind-ai/mlip-arena"
 Issues = "https://github.com/atomind-ai/mlip-arena/issues"
 
 [tool.ruff]
-# Enable the pycodestyle (`E`) and Pyflakes (`F`) rules by default.
-# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
-# McCabe complexity (`C901`) by default.
-select = [
-    "I",      # isort
-    "ICN",    # flake8-import-conventions
-    "ISC",    # flake8-implicit-str-concat
-    "PD",     # pandas-vet
-    "SIM",    # flake8-simplify
-    "SLOT",   # flake8-slots
-    "TCH",    # flake8-type-checking
-    "TID",    # flake8-tidy-imports
-    "UP",     # pyupgrade
+# Exclude a variety of commonly ignored directories.
+exclude = [
+    ".bzr",
+    ".direnv",
+    ".eggs",
+    ".git",
+    ".git-rewrite",
+    ".hg",
+    ".ipynb_checkpoints",
+    ".mypy_cache",
+    ".nox",
+    ".pants.d",
+    ".pyenv",
+    ".pytest_cache",
+    ".pytype",
+    ".ruff_cache",
+    ".svn",
+    ".tox",
+    ".venv",
+    ".vscode",
+    "__pypackages__",
+    "_build",
+    "buck-out",
+    "build",
+    "dist",
+    "node_modules",
+    "site-packages",
+    "venv",
 ]
-ignore = []
+
+# Same as Black.
+line-length = 88
+indent-width = 4
+
+[tool.ruff.lint]
+select = ["ALL"]
+ignore = []
+fixable = ["ALL"]
+pydocstyle.convention = "google"