trexio-tools 0.3.0

Set of tools for TREXIO files

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]

Installation

0. Clone the repository

• git clone https://github.com/TREX-CoE/trexio_tools.git

1. Create an isolated virtual environment, for example using

• python3 -m venv trexio_tools

2. Activate the previously created environment, for example using

• source trexio_tools/bin/activate

3. Install/upgrade the Python setup tools

• pip install --upgrade setuptools wheel build

4. Install the Python packages that are required for trexio-tools to work

• pip install -r requirements.txt

5. 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.