Project description

trex2champ

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.

Installation

You can install trex2champ from PyPI:

pip install trex2champ

Usage

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

License

trex2champ is distributed under the terms of the MIT license.

Issues

If you encounter any problems, please report them on the Github issue tracker.

Author

Dr. Ravindra Shinde r.l.shinde@utwente.nl

Project details

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This version

2.1.6

May 15, 2023

2.1.5

May 15, 2023

2.1.0

May 15, 2023

1.0.0

May 15, 2023

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