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SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Molecule Property Charge is not Propagated to Jobs #151

Closed patrickmelix closed 1 month ago

patrickmelix commented 1 month ago

Even though there's mention of a Molecule.properties.charge in some places, the Molecules properties have no effect on AMSJob system setup. Is this intentional or is it just missing in the input parser?

dormrod commented 1 month ago

Do you have a small example of the behaviour you mean? The charge should be serialised into the system block of the job, for example:

mol = Molecule()
mol.add_atom(Atom(symbol="H", coords=(0, 0, 0)))
mol.properties.charge = 1
job = AMSJob(mol)
print(job.get_input())

System
  Atoms
              H       0.0000000000       0.0000000000       0.0000000000
  End
  Charge 1
End
patrickmelix commented 1 month ago

Ouch, my mistake. Sorry for the spam....