MOF workflow

[tjaffrel]

Summary

Include a summary of major changes in bullet points:

• Added zeo++ class and job to compute various properties of MOF and zeolites with various gas molecules
• multiprocessing for zeo++ evaluation, use cif file, pymatgen structure
• a standard check to see if a structure is likely to be porous, and especially a MOF

Additional dependencies introduced (if any)

• it uses the zeo++ software, available here: https://www.zeoplusplus.org/

TODO (if any)

Add the full workflow for MOF optimization, filtering step, combination with MLFF (more broadly ase calculator), widom insertion Monte Carlo Simulation to compute Henry coefficients, averaged interaction energy, and heat of adsorption with MLFF. Create Documentation.

[JaGeo]

Happy to review once this is ready.

[Andrew-S-Rosen]

You may wish to consider using the conda-installable fork of zeo++ that has been patched by EPFL: https://github.com/lsmo-epfl/zeopp-lsmo