Allow for dynamically computing vectorial properties

[bastonero]

The current parameters for LammpsCalculation doesn't allow to specify vectorial compute properties, such as forces (fx, fy, fz) when computing porperty/atom for instance. This would be great to have instead of the LammpsRawCalculation, which is less appealing when used as part of other automated workflows.

[JPchico]

Hi @bastonero I've been looking at this, and it turns out that I already had implemented this capability, it was mostly a miss categorization of this property.

The only problem now is to ensure that the formatting is proper, basically if you have a dynamic array in which you do not know the size the line that sets the string format runs into problem. I'm seeing how to fix this, but there is a chance that it might be fixable in an easy way.

[bastonero]

Thank you very much @JPchico ! Happy to try testing !

[JPchico]

@bastonero If you want you can test with my fork. I tested with the example in the discourse that you put and it seems to work, but please let me know if it works okay now.

Cheers

[bastonero]

@JPchico thanks a lot, I tried it out and it works (I just have to double check it parses it correctly, but it seems fine)

[JPchico]

Great! Let me know if in your other tests it works fine, of that way we can merge this and maybe make a newer release so that the pypi package is up to date.

[JPchico]

Hi @bastonero! Are you happy with your tests? I just want to know to see if I can make a PR from my branch to close this issue.

[bastonero]

Hi @JPchico, I am! The calculations report what I need, so by now I don't anything to report. If something else won't work, I guess can be implemented by a later PR. Thanks a lot!

[JPchico]

Fantastic I'll open a PR on this and then when the outstanding PR are merged will make a release.