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
1 maintainer
Metadata
1 maintainer
Release files for trex2champ 2.1.6
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| trex2champ-2.1.6.tar.gz | 1.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| trex2champ-2.1.6-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 4.0 kB
Release files / trex2champ-2.1.6.tar.gz
| Download URL | trex2champ-2.1.6.tar.gz |
|---|---|
| Size | 1.9 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/4.0.1 CPython/3.9.15
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Release files / trex2champ-2.1.6-py3-none-any.whl
| Download URL | trex2champ-2.1.6-py3-none-any.whl |
|---|---|
| Size | 2.0 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.1 CPython/3.9.15
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