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Set of tools for TREXIO files

Project description

TREXIO tools

PyPI version

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]


  1. Clone the repository
  • git clone
  1. Create an isolated virtual environment, for example using
  • python3 -m venv trexio_tools
  1. Activate the previously created environment, for example using
  • source trexio_tools/bin/activate
  1. Install/upgrade the Python setup tools
  • pip install --upgrade setuptools wheel build
  1. Install the Python packages that are required for trexio-tools to work
  • pip install -r requirements.txt
  1. Install the trexio-tools package 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.

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.

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