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 3.8 and higher. The current version of turbomoleio is compatible with TURBOMOLE version 7.7. Care is taken to provide backward compatibility for parsing of output files generated with versions of TURBOMOLE down to 7.3. Full compatibility (i.e. input generation using define) is only tested for TURBOMOLE version 7.7. The following table summarizes the compatibility (full, including input generation using define) between TURBOMOLE and turbomoleio versions:
TURBOMOLE version(s) |
turbomoleio version(s) |
|---|---|
7.7 series |
1.5.x series |
7.6 series |
1.4.x series |
7.5 series |
1.3.x series |
7.4 series |
1.2.x series |
7.3 series |
1.0.x and 1.1.x series |
The main features of turbomoleio include:
generation of the input files with the execution of
definebased on a set of parametersan interface for several of the files generated by TURBOMOLE, like for example the
controlandenergyfiles.the
MoleculeSystem, an object that can be used for reading and generatingcoordfiles, based on the pymatgenMoleculeobject.a
Parserfor 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.