Releases: molssi-seamm/dftbplus_step
Releases · molssi-seamm/dftbplus_step
Fix: the Docker build needed updating for changes in SEAMM
Bugfix: initial version of dftbplus.ini
- The initial version of dftbplus.ini was not generated correctly if it was missing. This caused a crash when running DFTB+ the first time.
Finalized support for Docker containers
- 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.
Support for running in containers and writing input only
- Support for running in containers.
- Added new property: scaled dipole.
- Added option to write the input file and not run DFTB+
Standard structure handling and cleaned up output
- 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.
Bugfix: Fermi level being an array caused problems
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.
Added structure to orbital and density plots
- The Dashboard expects 'structure.sdf' in order to display the structure with the orbital or density plots from CUBE files.
Bugfix: BandStructure and DOS
Changes in the underlying code broke the BandStructure and DOS. This fixes.
Bugfix: Issues with xTB runs and plotting orbitals
xTB runs have a blank line in results.tag which caused a crash.
Bug fix: Linux issue with number of threads
Fixed Linux bug with controlling number of threads.