* 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.
2023.11.7
* The Dashboard expects 'structure.sdf' in order to display the structure with the orbital or density plots from CUBE files.
2023.3.5
* The bandstructure and DOS substeps updated to work with changes in the underlying classes. This had been missed earlier.
2023.2.17.2
* xTB runs have a blank line in results.tag which caused a crash.