Changelog

Release 1.6.0 (Sep 6, 2024)

  • Update of reference test files for Turbomole version 7.8.1.

  • Checked consistency of package with Turbomole version 7.8.1.

  • Documentation updated.

Release 1.5.0 (Mar 27, 2024)

  • Update of reference test files for Turbomole version 7.7.1.

  • Checked consistency of package with Turbomole version 7.7.1.

  • Documentation updated.

Developer changes

  • Switch to src layout.

  • Moved tests from the src code to a tests directory.

  • Switch from poetry to setuptools.

Release 1.4.0 (Mar 4, 2024)

  • Update of reference test files for Turbomole version 7.6.

  • Checked consistency of package with Turbomole version 7.6.

  • Documentation updated.

Release 1.3.0 (Feb 24, 2022)

  • Update of reference test files for Turbomole version 7.5.

  • Checked consistency of package with Turbomole version 7.5.

  • Documentation updated.

Developer changes

  • Added pre-commit hooks for linting of the code.

  • Code has been linted and cleaned.

  • Pre-commit hooks are tested/applied in the github workflow.

Release 1.2.0 (Feb 16, 2022)

  • Update of reference test files for Turbomole version 7.4.

  • Checked consistency of package with Turbomole version 7.4.

Release 1.1.1 (Feb 15, 2022)

Features added

  • Handling of periodic systems for the riper module.

    • Definition of a PeriodicSystem object to handle 1, 2 or 3-dimensionally periodic structures.

    • Adaptation of the Gradient object to extract the lattice and lattice gradients in addition to the atomic coordinates and gradients.

    • Note that this feature is currently experimental, meaning that it is a work in progress and the API might change without prior notice.

  • Parsing of periodic calculations performed with riper [preliminary].

Release 1.1.0 (Sep 20, 2021)

Features added

  • Parsing of MP2 calculations performed with mpgrad and rimp2/ricc2 [preliminary].

Bug fixing

  • Corrected parsing of convergence information in statpt and relax programs.

Testing and development

  • Reorganization of test files for the output parsing

    • A generation folder has been created in the testfiles folder. This folder contains all the available tests and the required information to regenerate reference output files and objects for a new Turbomole versions.

    • Reference Turbomole output files and serialized data objects are stored in specific version-related folders.

  • New development script to regenerate reference outputs, data and file objects for the testing of the output parsing.

Release 1.0.0 (Mar 11, 2021)

First official release (GPL v3 license) of turbomoleio, the python interface to Turbomole. Turbomoleio is expected to work with Turbomole version 7.3 and higher. Some parts may work with previous versions as well.

  • Automatic definition and modification of inputs

    • running define from a template

    • datagroup-like files

    • control file

  • Automatic parsing of outputs (log files) from:

    • dscf

    • ridft

    • escf

    • grad

    • egrad

    • relax

    • statpt

    • aoforce

    • jobex