Installation

You can install geomeTRIC with conda, with pip, or by installing from source.

Conda

You can install or update geomeTRIC using the conda package manager.

conda install geometric -c conda-forge

This installs geomeTRIC and its dependencies.

The geomeTRIC package is maintained on the conda-forge channel.

Pip

To install geomeTRIC with pip

pip install geometric

Install from Source

To install geomeTRIC from source, clone the repository from github:

git clone https://github.com/lpwgroup/geomeTRIC.git
cd geomeTRIC
python setup.py install

Dependencies

The required packages for geomeTRIC are as follows. Older versions of packages may work, no guarantees.

  • Python : Versions 2.7, 3.5, 3.6, 3.7 are supported. Basic functionalities tested on 3.6 to 3.10.

  • NumPy: Version 1.15 or above

  • NetworkX : Version 2.2 or above

You will also need at least one quantum chemistry (QM) or molecular mechanics (MM) package to evaluate energies and gradients. This requirement is already satisfied if you are using software like QCFractal or PySCF which uses geomeTRIC as a library.

Supported QM packages are as follows. Older versions of packages may work, no guarantees.

  • Q-Chem : Version 4.2 or above

  • TeraChem : Version 1.5 or above

  • Psi4 : Version 1.2 or above

  • Molpro : Version 2015 or 2019

  • Gaussian : Version 09 or 16

Supported MM packages are:

  • OpenMM : Version 6.3 or above

  • Gromacs : Version 4.6.7 or 5.1.4. Newer versions are not tested.

Additionally, a number of QM, MM, semiempirical and machine learning potentials are supported through the QCEngine package. Version 0.15.0 or above required.

A testing environment can be set up using conda which includes OpenMM, Psi4, QCEngine, and RDKit. This can be accomplished by:

cd geomeTRIC
python devtools/scripts/create_conda_env.py -n=geo_test -p=3.7 devtools/conda-envs/omm_psi4_rdkit.yaml

Testing

Test geomeTRIC with pytest:

cd geomeTRIC
pytest

More information is available in the developer documentation.

Installation of cctools

The Work Queue library in the CCTools package is utilized to provide distributed computing features in geomeTRIC, primarily the computation of numerical Hessian matrices.

Installation of cctools can be done easily via conda as follows

conda install -c conda-forge ndcctools