14 commits | Last commit ≈ 17 months ago
trex2champ is a tool that allows reading output files of quantum chemistry codes (GAMESS and trexio files) and writing input files for CHAMP in V3.0 format.
trex2champ is a tool which allows to read output files of quantum chemistry codes (GAMESS and trexio files) and write input files for CHAMP in V3.0 format.
You can install trex2champ
from PyPI:
pip install trex2champ
You can use trex2champ by running the following command:
trex2champ \
--trex "filename.trexio" \
--backend "HDF5" \
--basis_prefix "BFD-aug-cc-pVDZ" \
--lcao \
--ecp \
--sym \
--geom \
--basis \
--det
You may also use the --help
flag to get more information about the available options:
trex2champ --help
trex2champ is distributed under the terms of the MIT license.
If you encounter any problems, please report them on the Github issue tracker.
Dr. Ravindra Shinde r.l.shinde@utwente.nl