Set of tools for TREXIO files.
- python3 (>=3.6)
- trexio (>=1.0.0) [Python API]
- numpy (>=1.17.3)
- resultsFile [for GAMESS/GAU$$IAN conversion]
- docopt [for CLI]
- pyscf [only if you use the pyscf->trexio converter]
Deprecation note: the pyscf--->trexio converter in this repository is no longer maintained. Please install the pyscf-forge plugin for the latest and the most complete pyscf<--->trexio interface (including multi-reference wave function I/O).
pip install trexio-tools
pip install git+https://github.com/TREX-CoE/trexio_tools
After installation, trexio-tools provides an entry point, which can be accessed via CLI:
trexio --help
This will list all currently supported command line arguments. For example,
trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_cas.hdf5
converts data from the GAMESS_CAS.log output file of the GAMESS code
(note also -t gamess argument) into the TREXIO file called trexio_cas.hdf5
using -b hdf5 back end of TREXIO.
and,
trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca.hdf5
Note that since ORCA AOs and MOs are in spherical coordinates, one needs to convert
these to cartesian to be able to use trexio functions.
trexio convert-to -t cartesian -o trexio_orca_cart.hdf5 trexio_orca.hdf5
converts data from the h2o.json output file of the ORCA code
into the TREXIO file called trexio_orca.hdf5 using -b hdf5 back end of TREXIO
followed by converting the spherical AOs and MOs to cartesian coordinates.