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
FAQs
A package to convert trexio files into various text input files for CHAMP code.
We found that trex2champ demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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