[WIP] Benchmark of bulk crystal structure properties using quasiharmonic atomate2 workflow

[JonathanSchmidt1]

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Summary

Temperature-dependent thermodynamic properties using the quasiharmonic approximation (QHA) workflow implemented in atomate2. Evaluates MLIP predictions of lattice constants, volume, thermal expansion, bulk modulus heat capacity as a function of temperature and pressure.

Linked issue

Resolves #341

Progress

• Calculations
• Analysis
  The data so far is fake. What data should be used has to be determined.
• Application
• Documentation

Testing

mace-mpa-0

New decorators/callbacks

not so far maybe if we add custom hover plots of property vs temperature

[JonathanSchmidt1]

This will need some updates in terms of data in principle a first version of the app and analysis already work.

[JonathanSchmidt1]

@alinelena
For each structure that should be benchmarked a temperature is required and a cif file. An example of the information is in quasiharmonic_reference.json

In a past benchmark https://link.springer.com/article/10.1557/s43577-022-00310-9
we used the following icsd ids
ids_mp_icsd.csv
if we use these ids we can directly compare the force field performance to pbe/pbesol/r2scan without qha which would be quite nice I think.
For now I removed any code for thermal expansion or gruneisen parameter as I dont have time to look for experimental references but the workflow for them already worked.