Update dependency

.github/workflows/build.yaml

@@ -30,6 +30,10 @@ jobs:
       run: |
         micromamba run -n mattersim pip install -e .
 
+    - name: Install test dependencies
+      run: |
+        micromamba run -n mattersim pip install -e ".[dev]"
+
     - name: Run tests
       run: |
         micromamba run -n mattersim pytest -s tests

environment.yaml

@@ -19,5 +19,5 @@ dependencies:
     - seekpath
     - torch==1.11.0+cu113
     - torchvision==0.12.0+cu113
-    - torchaudio==0.11.0
+    - torchaudio==0.11.0+cu113
     - --extra-index-url https://download.pytorch.org/whl/cu113

pyproject.toml

@@ -0,0 +1,54 @@
+[build-system]
+requires = ["setuptools>=45", "wheel", "Cython>=0.29.32", "numpy<2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "mattersim"
+version = "1.0"
+description = "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures."
+authors = [
+    {name = "Han Yang", email = "[email protected]"},
+    {name = "Jielan Li", email = "[email protected]"},
+    {name = "Hongxia Hao", email = "[email protected]"},
+    {name = "Ziheng Lu", email = "[email protected]"}
+]
+readme = "README.md"
+requires-python = ">=3.9"
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+dependencies = [
+    "ase>=3.23.0",
+    "e3nn==0.5.0",
+    "numpy<2",
+    "pymatgen",
+    "torch_geometric==2.5.3",
+    "torch==1.11.0",
+    "torch_runstats==0.2.0",
+    "torchmetrics>=0.10.0",
+    "torch-ema==0.3",
+    "opt_einsum_fx",
+    "azure-storage-blob",
+    "azure-identity",
+]
+
+[project.optional-dependencies]
+dev = [
+    "pytest",
+    "pytest-testmon",
+    "pre-commit"
+]
+
+
+[project.urls]
+"Homepage" = "https://github.com/msr-ai4science/mattersim"
+"Bug Tracker" = "https://github.com/msr-ai4science/mattersim/issues"
+
+[tool.setuptools]
+package-dir = {"" = "src"}
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["mattersim", "mattersim.*"]