* Added the standard results -- energy, gradients, and model -- that can be written to Results.json for drivers like Structure Step and Thermochemistry Step.
2024.7.30
2024.7.29
* The initial version of dftbplus.ini was not generated correctly if it was missing. This caused a crash when running DFTB+.
2024.4.24
* Fixed issues and tested running in containers. * Add CI to make a Docker image for DFTB+ * Fixed issue with changes in input for DFTB+: CalculateGradients has become PrintGradients it seems.
2024.1.18 -- Support for running in containers and writing input only. * Added new property: scaled dipole. * Added option to write the input file and not run DFTB+
2023.11.10
* Switched to standard structure handling and naming, giving consistent options across SEAMM. * Corrected issues with the model name in the properties. * Generally cleaned up the output, mainly indentation.
2023.11.8
* The Fermi level in DFTB+ is a vector with 1 or 2 elements, depending whether the calculation is spin-polarized. DFTB+ can handle different Fermi levels, but it is not clear how useful this is, so for the time being not allowing such calculations and treating the Fermi level as a scalar.