diff --git a/README.md b/README.md index e1a4c86..a58256d 100644 --- a/README.md +++ b/README.md @@ -17,6 +17,11 @@ Currently supported model architectures: ## Installation +For my installation: + +1.) https://github.com/mane292/Enerzyme.git +2.) cd Enerzyme (go to directory) +3.) Recommended environment for internal force fields ``` diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..9dea1a3 --- /dev/null +++ b/environment.yml @@ -0,0 +1,17 @@ +python==3.12.8 +pip==25.0 +setuptools==75.8.0 +h5py==3.12.1 +numpy==2.2.2 +addict==2.4.0 +tqdm==4.67.1 +joblib==1.4.2 +pandas==2.2.3 +pytorch==2.5.1 +scikit-learn==1.6.1 +ase==3.24.0 +transformers==4.48.2 +torch-ema==0.3 +pyyaml==6.0.2 +torch-scatter==2.1.2 +e3nn==0.5.5