Python enable_raw_score_methods Examples

Example #1

File: offspring_creator.py Project: jboes/ase

    def finalize_individual(self, indi):
        """Call this function just before returning the new individual"""
        indi.info['key_value_pairs']['origin'] = self.descriptor

        enable_raw_score_methods(indi)

        return indi

Example #2

    def finalize_individual(self, indi):
        """Call this function just before returning the new individual"""
        indi.info['key_value_pairs']['origin'] = self.descriptor

        enable_raw_score_methods(indi)

        return indi

Example #3

File: standardcomparator.py Project: PHOTOX/fuase

                                      dE=0.3)
assert not comp3.looks_like(a1, a2)


from ase.ga.standard_comparators import EnergyComparator

hard_E_comp = EnergyComparator(dE=1.0)
assert hard_E_comp.looks_like(a1, a2)

soft_E_comp = EnergyComparator(dE=.01)
assert not soft_E_comp.looks_like(a1, a2)

from ase.ga.atoms_attach import enable_raw_score_methods
from ase.ga.standard_comparators import RawScoreComparator

enable_raw_score_methods(a1)
a1.set_raw_score(.1)
enable_raw_score_methods(a2)
a2.set_raw_score(.27)

rs_comp = RawScoreComparator(0.15)
assert not rs_comp.looks_like(a1, a2)

from ase.ga.standard_comparators import SequentialComparator

comp1 = SequentialComparator([hard_E_comp, rs_comp], [0, 0])
assert not comp1.looks_like(a1, a2)

comp2 = SequentialComparator([hard_E_comp, rs_comp], [0, 1])
assert comp2.looks_like(a1, a2)

Example #4

File: data.py Project: jboes/ase

 def get_atoms(self, id, add_info=True):
     """Return the atoms object with the specified id"""
     a = self.c.get_atoms(id, add_additional_information=add_info)
     enable_raw_score_methods(a)
     return a

Example #5

from ase.optimize import BFGS
from ase.io import read, write
from ase.calculators.emt import EMT
from ase.ga.relax_attaches import VariansBreak
from ase.ga.atoms_attach import enable_raw_score_methods
import sys

fname = sys.argv[1]

print('Now relaxing {}'.format(fname))
a = read(fname)

a.set_calculator(EMT())
dyn = BFGS(a, trajectory=None, logfile=None)
vb = VariansBreak(a, dyn)
dyn.attach(vb.write)
dyn.run(fmax=0.05)

enable_raw_score_methods(a)
a.set_raw_score(-a.get_potential_energy())

write(fname[:-5] + '_done.traj', a)

print('Done relaxing {}'.format(fname))

Example #6

File: ga_basic_calc.py Project: jboes/ase

from ase.optimize import BFGS
from ase.io import read, write
from ase.calculators.emt import EMT
from ase.ga.relax_attaches import VariansBreak
from ase.ga.atoms_attach import enable_raw_score_methods
import sys


fname = sys.argv[1]

print('Now relaxing {0}'.format(fname))
a = read(fname)

a.set_calculator(EMT())
dyn = BFGS(a, trajectory=None, logfile=None)
vb = VariansBreak(a, dyn)
dyn.attach(vb.write)
dyn.run(fmax=0.05)

enable_raw_score_methods(a)
a.set_raw_score(-a.get_potential_energy())

write(fname[:-5] + '_done.traj', a)

print('Done relaxing {0}'.format(fname))

Example #7

                                      pair_cor_max=0.7,
                                      dE=0.3)
assert not comp3.looks_like(a1, a2)

from ase.ga.standard_comparators import EnergyComparator

hard_E_comp = EnergyComparator(dE=1.0)
assert hard_E_comp.looks_like(a1, a2)

soft_E_comp = EnergyComparator(dE=.01)
assert not soft_E_comp.looks_like(a1, a2)

from ase.ga.atoms_attach import enable_raw_score_methods
from ase.ga.standard_comparators import RawScoreComparator

enable_raw_score_methods(a1)
a1.set_raw_score(.1)
enable_raw_score_methods(a2)
a2.set_raw_score(.27)

rs_comp = RawScoreComparator(0.15)
assert not rs_comp.looks_like(a1, a2)

from ase.ga.standard_comparators import SequentialComparator

comp1 = SequentialComparator([hard_E_comp, rs_comp], [0, 0])
assert not comp1.looks_like(a1, a2)

comp2 = SequentialComparator([hard_E_comp, rs_comp], [0, 1])
assert comp2.looks_like(a1, a2)