Modernize

parent 471e7b01
Pipeline #21375923 passed with stage
in 3 minutes and 37 seconds
......@@ -23,9 +23,8 @@ for name in molecule_names + atom_names:
atoms.calc.set(eigensolver='dav',
mixer=Mixer(0.05, 2))
atoms.get_forces()
c.write(atoms, name=name, relaxed=False)
c.write(atoms, id=id, name=name, relaxed=False)
if len(atoms) > 1:
opt = BFGS(atoms, logfile=name + '.gpaw.log')
opt.run(0.01)
c.write(atoms, name=name, relaxed=True)
del c[id]
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