search

pyiron-workshop / potentials-workshop-2021

Workshop - workflows for atomistic simulation (10-12 March 2021)
https://pyiron.org/potentials-workshop-2021/
BSD 3-Clause "New" or "Revised" License
4 stars 1 forks source link

Coordinating lammps potential name #29

Closed pmrv closed 3 years ago

pmrv commented 3 years ago

We should make sure that all three fitting classes have the same way of getting the final lammps potential. I added a lammps_potential property to the RuNNer class, I took the name from @yury-lysogorskiy. @Leimeroth do you have a method like this already in AtomicRex?

Any other suggestions for the name or method vs. property?

Leimeroth commented 3 years ago

Yes I have the potential_as_pd_df() method, which it returns it in the necessary format for lammps.

It does not work when the job is reloaded because it uses the input.atom_types which are not recovered correctly from hdf, but it can easily be fixed manually. Alternatively I suggest using a property with hardcoded "Cu" as species for the workshop

pmrv commented 3 years ago

I think hardcoding the species would be acceptable for now.

Leimeroth commented 3 years ago

Added a property with hardcoded Cu. Can we close this?