[ase-users] Genetic algorithm with vasp calculator

[Brandon Cook]

Does anyone have experience with this combination?

I have tried a few calculations, but I get many errors which seem to be
related to how the vasp calculator is structured.

e.g.
Done relaxing tmp_folder//cand21.traj
Traceback (most recent call last):
  File "runp.py", line 62, in <module>
    comparator=comp)
  File "/opt/python/ase_dev/ase/ga/population.py", line 54, in __init__
    self.__initialize_pop__()
  File "/opt/python/ase_dev/ase/ga/population.py", line 73, in
__initialize_pop__
    if self.comparator.looks_like(a, c):
  File "/opt/python/ase_dev/ase/ga/standard_comparators.py", line 49, in
looks_like
    dE = abs(a1.get_potential_energy() - a2.get_potential_energy())
  File "/opt/python/ase_dev/ase/atoms.py", line 641, in get_potential_energy
    raise RuntimeError('Atoms object has no calculator.')
RuntimeError: Atoms object has no calculator
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