Installation

This program is written in Python (currently >=3.12). The recommended way to install it is through conda/mamba and uv.

# create a new conda environment and install firecode with uv
conda create --name firecode python=3.12 uv
conda activate firecode
uv pip install firecode

After installation, run the guided utility to finalize the setup:

firecode -s

Optional dependencies

Various optional dependencies can be installed through conda/mamba.

CREST

This is free software. See the GitHub repository. Currently both CREST versions 2.12 and 3.0+ are supported.

# install mamba if you don't have it already
conda install -c conda-forge mamba

mamba install -c conda-forge crest

AIMNET2 models

AIMNET2 models can be accessed if the aimnet library is installed.

uv pip install aimnet[ase]

UMA models

UMA models can be accessed if the fairchem-core library is installed and the path to a model (.pt file) is specified in settings.py. This can be done by running firecode -s, manually modifying settings.py or via environment variables.

uv pip install faichem-core

XTB

This is free software. See the GitHub repository and the documentation for how to install it on your machine. The calcaulator is available through conda as well.

# install mamba if you don't have it already
conda install -c conda-forge mamba

mamba install -c conda-forge xtb

TBLITE (prefer over xTB)

Light-weight version of the xTB, free for academic use. See the GitHub repository.

# install mamba if you don't have it already
conda install -c conda-forge mamba

mamba install -c conda-forge "tblite>=0.5.0" tblite-python

ORCA

ORCA is free for academic use. Detailed instructions on how to install and set up ORCA can be found on the official website. Make sure to install and set up OpenMPI along with ORCA if you wish to exploit multiple cores on your machine (the command mpirun should be available).