v0.2.2

remove pymatgen down pin in pyproject.toml to fix spurious atomate2 dep resolution error

ERROR: Cannot install atomate2 and atomate2[strict,tests]==0.0.1 because these package versions have conflicting dependencies.

The conflict is caused by:
    atomate2[strict,tests] 0.0.1 depends on pymatgen>=2023.10.4
    atomate2[strict,tests] 0.0.1 depends on pymatgen==2023.10.4; extra == "strict"
ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
    chgnet 0.2.1 depends on pymatgen>=2023.5.31
    emmet-core 0.70.0 depends on pymatgen>=2023.10.11

To fix this you could try to:
1. loosen the range of package versions you've specified
2. remove package versions to allow pip attempt to solve the dependency conflict

README.md

@@ -40,10 +40,10 @@ Pretrained CHGNet achieves SOTA performance on materials stability prediction fr
 pip install chgnet
 ```
 
-if pypi installation fails, you can try installation from source:
+if PyPI installation fails or you need the latest `main` branch commits, you can install from source:
 
 ```sh
-pip install git+https://github.com/CederGroupHub/chgnet.git
+pip install git+https://github.com/CederGroupHub/chgnet
 ```
 
 ## Docs

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "chgnet"
-version = "0.2.1"
+version = "0.2.2"
 description = "Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling"
 authors = [{ name = "Bowen Deng", email = "[email protected]" }]
 requires-python = ">=3.9"
@@ -15,7 +15,7 @@ dependencies = [
     "cython>=0.29.26",
     "numpy>=1.21.6",
     "nvidia-ml-py3>=7.352.0",
-    "pymatgen>=2023.5.31",
+    "pymatgen",
     "torch>=1.11.0",
 ]
 classifiers = [

site/package.json

@@ -12,7 +12,7 @@
     "build": "vite build",
     "preview": "vite preview",
     "serve": "vite build && vite preview",
-    "changelog": "npx auto-changelog --package --output ../changelog.md --unreleased-only --hide-credit --commit-limit false"
+    "changelog": "npx auto-changelog --package --output ../changelog.md --hide-credit --commit-limit false"
   },
   "devDependencies": {
     "@sveltejs/adapter-static": "^2.0.3",