Set of tools for TREXIO files
Project description
TREXIO tools
Set of tools for TREXIO files.
Requirements
- 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]
Installation
Installation via PyPI, periodically updated
pip install trexio-tools
Installation from source code
- Clone the repository
git clone https://github.com/TREX-CoE/trexio_tools.git
- Create an isolated virtual environment, for example using
python3 -m venv trexio_tools
- Activate the previously created environment, for example using
source trexio_tools/bin/activate
- Install the Python packages that are required for
trexio-tools
to work
pip install -r requirements.txt
- Install
trexio-tools
viapip
(also works in--editable
mode)
pip install .
Instructions for users
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.
Project details
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