Feature Request: make `MaterialsBuilder` robust to task docs from multiple codes

[rkingsbury]

My task collection includes valid task documents generated by different codes (specifically, VASP and Qchem). If I have both VASP and Qchem task docs for materials with the same formula (in this case, Cl), MaterialsBuilder fails to build a materials document.

The failure is apparently a result of a KeyError, since Qchem task docs do not contain an orig_inputs key. Once this error is encountered, it seems to prevent .get_items() from finding any new materials to update.

2021-02-11 14:44:09,466 - MaterialsBuilder - ERROR - 'orig_inputs'
2021-02-11 14:44:09,466 - MaterialsBuilder - INFO - No items to update

I admit this is probably a corner case, but I think it's important that we make MaterialsBuilder as robust as possible.

This is really a validation issue. MaterialsBuilder relies on the task_types collection to determine which tasks are valid, but 'valid' only means valid within a particular code. It seems like we need some additional information in task_types to indicate what code generated the task doc in the first place. Then MaterialsBuilder could just filter for VASP docs.

Expected behavior:

MaterialsBuilder ignores invalid task documents, or task documents of the wrong type, and builds materials documents from the valid (VASP) task documents.

Actual behavior:

MaterialsBuilder does not generate any materials docs for the material.

[shyamd]

Agreed, this is something that needs to be changed in atomate as well to actually inject something like a code name so that we don't have to look for critical features like the presence of incar in the inputs.

[nwinner]

Checking on status of this. Would be really useful to get this to work. Seems like to @shyamd 's point, atomate drone could do something really simple and push {'calc_code': 'vasp'} as part of the task document. If there's no status, I might create a patch PR for it, since it wouldn't negatively affect anything.