turbomoleio

turbomoleio is a python library containing a set of tools for the generation of inputs and parsing of outputs for TURBOMOLE, based on the open-source pymatgen library. turbomoleio is compatible with python version 3.6 and higher and is designed to be interfaced with TURBOMOLE version 7.3. Even though it is likely that most functionalities can be used with subsequent versions, full compatibility is not guaranteed.

The main features of turbomoleio include:

  • generation of the input files with the execution of define based on a set of parameters

  • an interface for several of the files generated by TURBOMOLE, like for example the control and energy files.

  • the MoleculeSystem, an object that can be used for reading and generating coord files, based on the pymatgen Molecule object.

  • a Parser for the extraction of the most relevant data from the text output of the most common TURBOMOLE calculations.

Note that most of the objects have been designed to be MSONable (from the monty package). This provides a way to naturally store input and output objects in JSON format and MongoDB databases, enabling their use in connection with the FireWorks workflow manager. More details about all the objects available and how to use them can be found in the following user guide.

Contributing to turbomoleio

Advanced turbomoleio users might want to contribute new features or increase the amount of parsed output data. Before doing so they are advised to carefully read the following developer guide.

Additional information

Indices and tables