CONTCAR copied from previous directory gets overwritten

[materialsproject]

CONTCAR copied from previous directory gets overwritten

[utf]

Thanks for this bug report. The predictor-corrector coordinates are parsed by pymatgen Poscar class but lost when the converting to the structure object. E.g., see here:

atomate2/src/atomate2/vasp/schemas/calculation.py

Line 503 in daf06b4

structure = contcar.structure

I think a nice approach would be to enable storing these coordinates in the Structure object and then enable writing them when the input set is written back to a file. This should be enabled with an option in the TaskDocument that is turned on for MD calculations.

Do you think you would interested to add this feature? This would be useful as then we can store the predictor-coordinates in the output database.

Storing the predictor-coordinates is as simple as adding:

structure.add_site_property("predictor_corrector", contcar.predictor_corrector)
structure.add_site_property("velocities", contcar.velocities)

The only issue is that the predictor_corrector_preamble is not currently stored. I added an issue to pymatgen about the possibility of supporting this.