UMA compatibility

Author: HojeChun

README.md

@@ -17,6 +17,12 @@ python -m ipykernel install --user --name nff --display-name "Python [conda env:
 ```
 
 ## Installation
+Install Pytorch separately.
+```bash
+# Torch 2.4.0 with CUDA 12.1
+pip install torch==2.4.0 torchvision==0.19.0 torchaudio==2.4.0 --index-url https://download.pytorch.org/whl/cu121
+```
+
 If you would like to use NFF as a package (no development), you can do so by running the following command in the root directory of the repository:
 ```bash
 pip install .
@@ -25,6 +31,7 @@ pip install .
 Use the `-e` flag if you want to develop NFF:
 ```bash
 pip install -e '.[dev]'
+pip install mace-torch=0.3.7 # install mace-torch with the right version this is temporary work around due to the UMA compatibility
 ```
 
 ## Usage

pyproject.toml

@@ -12,14 +12,12 @@ readme = "README.md"
 license = { text = "MIT" }
 dependencies = [
     "ase>=3.23.0",
-    "numpy >=1.26.4, <2",
+    "numpy >=1.26.4",
     "pymatgen>=2023.3.10",
     "rdkit",
     "scikit-learn",
     "scipy",
-    "torch >= 2.2.0, < 2.6.0",
     "tqdm",
-    "mace-torch >=0.3.4, <=0.3.7",
     "chgnet==0.3.5",
     "e3fp",
     "nglview",