Commit 06721060 authored by Malthe Kjær Bisbo's avatar Malthe Kjær Bisbo
Browse files

modified moduse structure, added test of imports and changed documentation...

modified moduse structure, added test of imports and changed documentation accordingly as some import statements have changed as a result
parent 752fd85b
...@@ -5,21 +5,20 @@ import numpy as np ...@@ -5,21 +5,20 @@ import numpy as np
import pickle import pickle
from os.path import isfile from os.path import isfile
from surrogate.gpr import GPR
from population import population
from ase import Atoms from ase import Atoms
from ase.io import read, write, Trajectory from ase.io import read, write, Trajectory
from ase.calculators.singlepoint import SinglePointCalculator from ase.calculators.singlepoint import SinglePointCalculator
from ase.calculators.dftb import Dftb from ase.calculators.dftb import Dftb
from utils import array_to_string from gofee.surrogate import GPR
from parallel_utils import split, parallel_function_eval from gofee.population import Population
from gofee.utils import array_to_string
from gofee.parallel_utils import split, parallel_function_eval
from bfgslinesearch_constrained import relax from gofee.bfgslinesearch_constrained import relax
from candidate_operations.candidate_generation import CandidateGenerator from gofee.candidates import CandidateGenerator
from candidate_operations.basic_mutations import RattleMutation from gofee.candidates import RattleMutation
from mpi4py import MPI from mpi4py import MPI
world = MPI.COMM_WORLD world = MPI.COMM_WORLD
...@@ -213,7 +212,7 @@ class GOFEE(): ...@@ -213,7 +212,7 @@ class GOFEE():
self.gpr = GPR(template_structure=self.structures[0]) self.gpr = GPR(template_structure=self.structures[0])
# Initialize population # Initialize population
self.population = population(population_size=population_size, gpr=self.gpr, similarity2equal=0.9999) self.population = Population(population_size=population_size, gpr=self.gpr, similarity2equal=0.9999)
else: else:
self.read() self.read()
self.comm.barrier() self.comm.barrier()
......
...@@ -2,7 +2,7 @@ import numpy as np ...@@ -2,7 +2,7 @@ import numpy as np
from ase.calculators.singlepoint import SinglePointCalculator from ase.calculators.singlepoint import SinglePointCalculator
from ase import Atoms from ase import Atoms
class population(): class Population():
def __init__(self, population_size, gpr, similarity2equal=0.9999): def __init__(self, population_size, gpr, similarity2equal=0.9999):
self.pop_size = population_size self.pop_size = population_size
......
from gofee.surrogate.gpr import GPR
from gofee.surrogate.descriptor.fingerprint import Fingerprint
from gofee.surrogate.prior.prior import RepulsivePrior
__all__ = ['GPR', 'Fingerprint', 'RepulsivePrior']
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