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",