v0.3.3

.github/workflows/test.yml

@@ -36,6 +36,9 @@ jobs:
       - name: Install dependencies
         run: |
           pip install cython
+          # install ase from main branch until FrechetCellFilter is release
+          # TODO remove pip install git+https://gitlab.com/ase/ase
+          pip install git+https://gitlab.com/ase/ase
           python setup.py build_ext --inplace
           pip install -e .[test]
 

pyproject.toml

@@ -4,14 +4,14 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "chgnet"
-version = "0.3.2"
+version = "0.3.3"
 description = "Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling"
 authors = [{ name = "Bowen Deng", email = "[email protected]" }]
 requires-python = ">=3.9"
 readme = "README.md"
 license = { text = "Modified BSD" }
 dependencies = [
-    "ase@git+https://gitlab.com/ase/ase",
+    "ase",
     "cython>=0.29.26",
     "numpy>=1.21.6",
     "nvidia-ml-py3>=7.352.0",