Tools for constructing and manipulating datasets for fitting interatomic potentials
Using pip:
pip install git+https://github.com/colabfit/colabfit-tools.git@master
colabfit-tools is built to work with two back ends: Vast DB (as part of the NYU-HPC Data Lake) and PostGreSQL.
The Vast DB version of colabfit-tools is built to manage the ColabFit Exchange
Individual users should use the PostGreSQL version.
Documentation for the PostGreSQL version will be forthcoming.
The documentation can be found online at https://colabfit.github.io/colabfit-tools/.
Contact Eric if you would like access to the datasets associated with the provided examples.