Fix: the Docker build needed updating for changes in SEAMM

Merge pull request #39 from molssi-seamm/dev

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.