Turbomoleio 1.6.0

This 1.6.0 version is tight to Turbomole version 7.8 (for inputs generation, i.e. running define). For output parsing, this version supports parsing of outputs from Turbomole versions 7.3 to 7.8.

Turbomoleio 1.5.0

This 1.5.0 version is tight to Turbomole version 7.7 (for inputs generation, i.e. running define). For output parsing, this version supports parsing of outputs from Turbomole versions 7.3 to 7.7.

Turbomoleio 1.4.0

This 1.4.0 version is tight to Turbomole version 7.6 (for inputs generation, i.e. running define). For output parsing, this version supports parsing of outputs from Turbomole versions 7.3 to 7.6.

Turbomoleio 1.3.1

This 1.3.1 version is tight to Turbomole version 7.5 (for inputs generation, i.e. running define). For output parsing, this version supports parsing of outputs from Turbomole versions 7.3 to 7.5.

Turbomoleio 1.3.0

This 1.3.0 version is tight to Turbomole version 7.5 (for inputs generation, i.e. running define). For output parsing, this version supports parsing of outputs from Turbomole versions 7.3 to 7.5.

Turbomole 1.2.0

This 1.2.0 version is tight to Turbomole version 7.4 (for inputs generation, i.e. running define).

Turbomoleio 1.1.1

Support for periodic calculations (experimental, API might change without notice).
This 1.1.0 version is tight to Turbomole version 7.3 (for inputs generation, i.e. running define).

Turbomoleio 1.1.0

Parsing of MP2 calculations (rimp2/ricc2) [preliminary].
Correction of bug for convergence information parsed from statpt and relax programs.
Reorganization of test files.
This 1.1.0 version is also tight to Turbomole version 7.3 (for inputs generation, i.e. running define).

Turbomoleio v1.0.0

This is the first official release of turbomoleio.

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,
• parsing of output (logs) files of TURBOMOLE calculations (currently: dscf, ridft, grad, escf, egrad, rdgrad, relax, statpt, aoforce, jobex).