[ase-users] About SinglePointCalculator command...?

[Dong gi Kang]

Dear all,

I am advised to use single point calculator in order to pass the MD calculation results:
` ` `
db = []
def collect_data():
    atoms_copy = atoms.copy()                                                                                                     # copy the results of the MD calcs as atoms_copy
    atoms_copy.calc = SinglePointCalculator(atoms, **atoms.calc.results)                  # do structure constraint calc (single p. calc.) of atoms (?) or results from MD calc (?)
    db.append(atoms_copy) (atoms, **atoms.calc.results)
` ` `
To learn about SinglePointCalculator I have searched in ase document page but did not show anything about the commands.

Could you please explain what **atoms.calc.results do? And what ** do which is placed in front of the command?

I appreciate your time and advice in advance.
Kind regards,

DGKang


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