This is almost entirely hidden by the changes introduced by #176, but if invalidate_calc is set to False in single_point.py, then the results dictionary produced is incorrect:
from janus_core.calculations.single_point import SinglePoint
from ase.io import read
atoms_list = read("tests/data/benzene-traj.xyz", index=":")
sp = SinglePoint(atoms_list, struct_name="benzene")
sp.run()
print(sp.struct[0].calc.results["energy"])
print(sp.struct[1].calc.results["energy"])
Prints:
-74.80419118083256
-74.80419118083256
This appears to be because the same calculator object is shared between each structure.
This is almost entirely hidden by the changes introduced by #176, but if
invalidate_calcis set toFalsein single_point.py, then the results dictionary produced is incorrect:Prints:
This appears to be because the same calculator object is shared between each structure.