Structures properties

[nicholasfrancia]

Multiple data fields have been added to describe the output crystal properties. These can be classified into:

• Energy data fields related to variable composition calculations.
• Per-atom properties (forces, partial charges)
• Band structure, density of states and related properties
• Phonons
• Magnetic, mechanical, and transport properties

Corrections to .dic files and examples were also made, as highlighted in other PR/Issues.

[vaitkus]

@nicholasfrancia Some of the error messages related to measurement units are due to typos (e.g. "bohr_magneton" should be "Bohr_magnetons") while in other cases the units simply have not previously been encountered. Note, that unit "per centimetre" is most likely the same as "reciprocal_centimetres".

Once such duplicates are resolved, I can add the missing units to a provisional branch that is currently used for validation of CSP dictionaries (COMCIFS/Enumeration_Templates#14).

[nicholasfrancia]

Thanks, that would be great! Apart from Bohr_magnetons, I've also changed the "per_centimetre" into "reciprocal_centimetres" and "per_kelvin" into "reciprocal_kelvins"

[vaitkus]

I just pushed the update to the unit enumeration list. If you rerun GitHub actions, the error messages should no longer appear.

As I am not very familiar with the field, the unit descriptions involved some guesswork (see PR COMCIFS/Enumeration_Templates#14) . It would be great if someone from you team could eventually review them.