diff --git a/README.md b/README.md index 7591c9a..b5ca3c5 100644 --- a/README.md +++ b/README.md @@ -17,6 +17,22 @@ The `chipsff` repository provides a comprehensive framework for performing mater - **Support for Multiple Calculators**: Seamlessly switch between different calculators like `alignn_ff`, `chgnet`, `sevenn`, `mace`, `matgl`, etc. - **Automatic Error Calculation**: Direct comparison to density functional theory (DFT) calculations from JARVIS-DFT +## Installation + +Clone the repository: +```bash +git clone https://github.com/usnistgov/chipsff +``` +Set up a conda environment: +```bash +conda env create -f environment.yml -n chipsff +conda activate chipsff +``` +Install the CHIPS-FF package: +```bash +cd chipsff +pip install -e . +``` ## Requirements The following libraries and tools are required: @@ -30,22 +46,10 @@ The following libraries and tools are required: - `phonopy` - `phono3py` - `jarvis-tools` +- `intermat` - `h5py` - `plotly` - `ruamel` - -You can install all dependencies by running: - -```bash -pip install -r requirements.txt -``` -## Installation -Clone the repository and install: -```bash -git clone https://github.com/usnistgov/chipsff -cd chipsff -pip install -e . -``` ## Universal MLFFs Implemented - `alignn_ff` @@ -56,7 +60,7 @@ pip install -e . - `orb` - `fairchem` -**Note**: Some calculators may have additional dependencies or require specific versions of libraries. Please refer to their respective documentation for setup instructions. +**Note**: Some calculators may have additional dependencies or require specific versions of libraries. Please refer to their respective documentation for setup instructions. To install intermat package, see [here](https://github.com/usnistgov/intermat). ## Input File Parameters