# Installation & License ## Installation :::{warning} FAIRChem V2 is a major breaking change from V1 and is not compatible with previous pretrained models. If you need the old V1 code, install version 1 with `pip install fairchem-core==1.10`. ::: To install `fairchem-core` you will need to setup the `fairchem-core` environment. We support either pip or uv. Conda is no longer supported and has also been dropped by pytorch itself. Note you can still create environments with conda and use pip to install the packages. :::{tip} We recommend installing fairchem inside a virtual environment instead of directly onto your system. ::: ### Step 1: Create a virtual environment ```bash virtualenv -p python3.12 fairchem source fairchem/bin/activate ``` ### Step 2: Install the package ```bash pip install fairchem-core ``` :::{admonition} For developers contributing to fairchem :class: dropdown Clone the repo and install in editable mode: ```bash git clone git@github.com:facebookresearch/fairchem.git cd fairchem pip install -e packages/fairchem-core[dev] ``` ::: :::{note} In V2, we removed all dependencies on 3rd party libraries such as torch-geometric, pyg, torch-scatter, torch-sparse etc that made installation difficult. So no additional steps are required! ::: ## Subpackages In addition to `fairchem-core`, there are related packages for specialized tasks or applications. Each can be installed with `pip` or `uv` just like `fairchem-core`: ### Data Packages Utilities for generating input configurations and working with specific datasets: ::::{grid} 1 2 3 3 :::{card} fairchem-data-oc Code for generating adsorbate-catalyst input configurations ::: :::{card} fairchem-data-omat Code for generating OMat24 input configurations and VASP input sets ::: :::{card} fairchem-data-omc Code for generating OMC (Molecular Crystals) VASP inputs ::: :::{card} fairchem-data-omol Code for generating OMOL input configurations ::: :::{card} fairchem-data-odac Code for ODAC MOF configurations and VASP input sets for direct air capture ::: :::: ### Application Packages Higher-level applications built on top of FAIRChem models: ::::{grid} 1 2 3 3 :::{card} fairchem-applications-adsorbml Module for calculating minimum adsorption energies ::: :::{card} fairchem-applications-cattsunami Accelerating transition state energy calculations with pre-trained GNNs ::: :::{card} fairchem-applications-fastcsp Accelerated molecular crystal structure prediction with UMA ::: :::{card} fairchem-applications-ocx Bridging experiments to computational models ::: :::: ### Integration & Demo Packages Tools for integrating with other software or demo APIs: ::::{grid} 1 2 3 3 :::{card} fairchem-lammps Use FAIRChem models with LAMMPS for large-scale MD simulations ::: :::{card} fairchem-demo-ocpapi Python client library for the Open Catalyst Demo API ::: :::: ## Access to gated models on HuggingFace To access gated models like UMA, you need to get a HuggingFace account and request access to the UMA models. :::{admonition} HuggingFace Setup Steps :class: tip 1. Get and login to your HuggingFace account 2. Request access to 3. Create a HuggingFace token at with the permission "Read access to contents of all public gated repos you can access" 4. Add the token as an environment variable using `huggingface-cli login` or by setting the `HF_TOKEN` environment variable ::: ## License ### Repository software The software in this repo is licensed under an MIT license unless otherwise specified. :::{admonition} MIT License :class: dropdown ```text MIT License Copyright (c) Meta, Inc. and its affiliates. Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ``` ::: ### Terms of use & privacy policy Please read the following [Terms of Use](https://opensource.fb.com/legal/terms) and [Privacy Policy](https://opensource.fb.com/legal/privacy) covering usage of `fairchem` software and models. ### Model checkpoints and datasets Please check each dataset and model for their own licenses.