Control over threads for OpenMP

By default DFTB+ can try to use all the cores on a larger machine, which can be inefficient for smaller systems. This changes limits DFTB+ to 1 core per 500 atoms, which seems a reasonable start. This will need more work in the future.

Documentation and bug fixes

• Restructured the documentation and applied the new theme.
• Fixed crash with the plots for potentials that lack the need info for the plots. Silently ignore the plots.
• Added standard properties.

Added property handling

Merge pull request #25 from molssi-seamm/dev

Added property handling.

Added spin parameters for 3ob dataset

Added the spin parameters for the 3ob parameter set from Prof. Elstner.
These were provide by Kewei Zhao on the DFTB+ mailing list, 2022-9-8.

Bugfix: Error with density and orbital plots for periodic systems

Merge pull request #23 from molssi-seamm/dev

Fixed bug with plotting orbitals for periodic systems

Density and orbital plots

Added plots for the density, spin density, and orbitals.

Added more recipes

What's Changed

• Added recipe 2 to the documentation. by @paulsaxe in #21

Full Changelog: 2022.8.21.1...2022.8.22

Fixed issue using Python 3.10

Had obsolete import that was finally phased out in 3.10. Fixed the issue!

Documentation update

1. Added initial recipes (tutorials)
2. Seem to have a weird problem with installed version not containing dos_parameters. Seeing is an update will fix!

Improved information about energy

• Corrected total energy to be that of the conventional cell
• Added how many primitive cells make up the conventional cell
• Added energy per empirical formula unit
• Added these energies and counts to the output data, if selected.