turbomoleio adopts a slightly modified semantic versioning to identify the different versions of the packages when released. In particular, given a version number MAJOR.MINOR.PATCH, increment the:

  1. MAJOR version when you make incompatible API changes,

#. MINOR version corresponds to a specific version of Turbomole (e.g. 1.0.x is for Turbomole version 7.3, 1.1.y is for Turbomole version 7.4, …), and #. PATCH version when you add new functionalities in a backward-compatible manner or make backwards-compatible bug fixes.

To ease the access to the version number, this is stored as a string in a single point in the python code, i.e. in the turbomoleio.__version__ module. This file is accessed by the turbomoleio/ module, by the file and by the doc/ file used to configure the generation of the documentation. When creating a new version of turbomoleio you should thus only update the version in turbomoleio/


The latest version of turbomoleio supports the latest version of Turbomole. The latest version thus supports the generation of input files using the define executable, the reading, parsing and modification of datagroup-like files, as well as the parsing of the output files (log files) of the latest version of Turbomole. In addition, the latest version of turbomoleio (corresponding to the latest version of Turbomole) also supports the parsing of the output files generated with older versions of Turbomole (starting at version 7.3).

For example, turbomoleio 1.3.x series support Turbomole version 7.5 for all the features and supports parsing of outputs for Turbomole version 7.3 and 7.4.