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]
- 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/upgrade the Python setup tools
pip install --upgrade setuptools wheel build
- Install the Python packages that are required for
trexio-toolsto work
pip install -r requirements.txt
- Install the
trexio-toolspackage using one of the following methods:
pip install trexio-tools(installation from PyPI, periodically updated)pip install .(installation from source, always contains recent updates)
Only the last step has to be repeated to upgrade the trexio-tools package.
This means that the virtual environment can stay the same, unless there have been
critical updates in trexio or resultsFile packages.
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.