/tools/turbomoleio
turbomoleio
Matgenix/turbomoleio
summary
Turbomoleio is a Python package that serves as an interface to the TURBOMOLE quantum chemistry software, facilitating the generation of input files and the parsing of output data. It is designed to assist researchers in computational chemistry by streamlining the workflow associated with quantum chemical calculations.
description
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
topics
computational-chemistryquantum-chemistrymolecular-simulationmolecular-modeling
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