def fitpred_new(pop, Optimizer):
"""Predator function to identify similar structures based on energy and replace one with new structure.
"""
fitlist = [one.fitness for one in pop]
nfitlist, nindices = remove_duplicates(fitlist, Optimizer.demin)
STR = ''
newpop = []
if len(nfitlist) != len(fitlist):
STR += 'Predator: Removed total of ' + repr(
len(fitlist) - len(nfitlist)) + ' from population\n'
otherlist = []
for i in range(len(pop)):
if i not in nindices:
STR += 'Predator: Removed ' + repr(pop[i].history_index) + '\n'
otherlist.append(pop[i])
else:
newpop.append(pop[i])
while len(newpop) < Optimizer.nindiv:
if Optimizer.structure == 'Defect' or Optimizer.structure == 'Cluster':
ind = gen_pop_box(Optimizer.atomlist, Optimizer.size)
elif Optimizer.structure == 'Crystal':
outts = gen_pop_box(Optimizer.atomlist, Optimizer.size,
Optimizer.cell_shape_options)
ind = outts[0]
elif Optimizer.structure == 'Surface':
mutopto = Optimizer.mutation_options
Optimizer.mutation_options = ['Lattice_Alteration_rdrd']
topind = random.choice(pop)[0].copy()
ind, scheme = moves_switch(topind, Optimizer)
Optimizer.mutation_options = mutopto
individ = Individual(ind)
#CHECK THIS LATER!! MAY NEED TO ADD MORE PROPERTIES!!
individ.energy = 1000
individ.fitness = 1000
newpop.append(individ)
STR += 'Predator: Adding mutated duplicates to new pop history=' + individ.history_index + '\n'
nindices.append(individ.index)
nindices.sort()
if Optimizer.natural_selection_scheme == 'fussf':
for ind in newpop:
if ind.fingerprint == 0:
ind.fingerprint = get_fingerprint(Optimizer, ind,
Optimizer.fpbin,
Optimizer.fpcutoff)
if 'lambda,mu' in Optimizer.algorithm_type:
try:
mark = [
index for index, n in enumerate(nindices)
if n > Optimizer.nindiv - 1
][0]
except:
mark = Optimizer.nindiv
Optimizer.mark = mark
pop, str1 = lambdacommamu.lambdacommamu(newpop, Optimizer)
STR += str1
else:
pop = selection_switch(newpop, Optimizer.nindiv,
Optimizer.natural_selection_scheme, Optimizer)
pop = get_best(pop, len(pop))
return pop, STR
def get_population(Optimizer):
"""
Function to generate a population of structures.
Inputs:
Optimizer = structopt Optimizer class object
Outputs:
pop = List of structopt Individual class objects containing new structures.
"""
index1 = 0
pop = []
for i in range(Optimizer.nindiv):
if Optimizer.structure == 'Defect':
individ = get_defect_indiv(Optimizer)
elif Optimizer.structure == 'Surface':
individ = get_surface_indiv(Optimizer)
elif Optimizer.structure == 'Crystal':
individ = get_crystal_indiv(Optimizer)
else:
if 'sphere' in Optimizer.generate_flag:
ind = gen_pop_sphere(Optimizer.atomlist,Optimizer.size)
else:
ind = gen_pop_box(Optimizer.atomlist,Optimizer.size)
individ = Individual(ind)
individ.index = index1
if Optimizer.genealogy:
individ.history_index = repr(index1)
Optimizer.output.write('Generated cluster individual with natoms = '+
repr(individ[0].get_number_of_atoms())+'\n')
pop.append(individ)
index1=index1+1
# Generate new atomlist concentrations based on cluster+box
if Optimizer.structure == 'Defect':
if Optimizer.alloy:
concents=[]
for ind in pop:
cs=[]
for sym,c,u,m in Optimizer.atomlist:
sylen=[atm for atm in ind[0] if atm.symbol==sym]
cs.append(len(sylen))
concents.append(cs)
natmlist=[0]*len(Optimizer.atomlist)
for i in range(len(concents[0])):
alls=[cs[i] for cs in concents]
avgall=int(sum(alls)/len(alls))
if avgall>=Optimizer.atomlist[i][1]:
natmlist[i]=(Optimizer.atomlist[i][0], avgall,
Optimizer.atomlist[i][2],Optimizer.atomlist[i][3])
else:
natmlist[i]=(Optimizer.atomlist[i][0], Optimizer.atomlist[i][1],
Optimizer.atomlist[i][2],Optimizer.atomlist[i][3])
else:
natmlist=[0]*len(Optimizer.atomlist)
for i in range(len(Optimizer.atomlist)):
atms1=[inds for inds in pop[0][0] if inds.symbol==Optimizer.atomlist[i][0]]
natmlist[i]=(Optimizer.atomlist[i][0], len(atms1),Optimizer.atomlist[i][2],
Optimizer.atomlist[i][3])
Optimizer.atomlist=natmlist
Optimizer.output.write('\n\nNew atomlist concentrations based on cluster+box = '+
repr(Optimizer.atomlist)+'\n')
return pop
def fitpred_new(pop,Optimizer):
"""Predator function to identify similar structures based on energy and replace one with new structure.
"""
fitlist = [one.fitness for one in pop]
nfitlist, nindices = remove_duplicates(fitlist, Optimizer.demin)
STR = ''
newpop = []
if len(nfitlist) != len(fitlist):
STR+='Predator: Removed total of '+repr(len(fitlist)-len(nfitlist))+' from population\n'
otherlist = []
for i in range(len(pop)):
if i not in nindices:
STR+='Predator: Removed '+repr(pop[i].history_index)+'\n'
otherlist.append(pop[i])
else:
newpop.append(pop[i])
while len(newpop) < Optimizer.nindiv:
if Optimizer.structure=='Defect' or Optimizer.structure=='Cluster':
ind=gen_pop_box(Optimizer.atomlist,Optimizer.size)
elif Optimizer.structure=='Crystal':
outts=gen_pop_box(Optimizer.atomlist,Optimizer.size,Optimizer.cell_shape_options)
ind=outts[0]
elif Optimizer.structure=='Surface':
mutopto=Optimizer.mutation_options
Optimizer.mutation_options=['Lattice_Alteration_rdrd']
topind=random.choice(pop)[0].copy()
ind, scheme = moves_switch(topind,Optimizer)
Optimizer.mutation_options=mutopto
individ=Individual(ind)
#CHECK THIS LATER!! MAY NEED TO ADD MORE PROPERTIES!!
individ.energy=1000
individ.fitness=1000
newpop.append(individ)
STR+='Predator: Adding mutated duplicates to new pop history='+individ.history_index+'\n'
nindices.append(individ.index)
nindices.sort()
if Optimizer.natural_selection_scheme=='fussf':
for ind in newpop:
if ind.fingerprint == 0:
ind.fingerprint = get_fingerprint(Optimizer,ind,Optimizer.fpbin,Optimizer.fpcutoff)
if 'lambda,mu' in Optimizer.algorithm_type:
try:
mark = [ index for index,n in enumerate(nindices) if n > Optimizer.nindiv-1][0]
except:
mark = Optimizer.nindiv
Optimizer.mark = mark
pop, str1 = lambdacommamu.lambdacommamu(newpop, Optimizer)
STR+=str1
else:
pop = selection_switch(newpop, Optimizer.nindiv, Optimizer.natural_selection_scheme, Optimizer)
pop = get_best(pop,len(pop))
return pop, STR
def get_crystal_restart_indiv(Optimizer, indiv):
"""
Function to generate an structopt Individual class object containing
a surface structure from a previously existing structure
Inputs:
Optimizer = structopt Optimizer class
indiv = ASE Atoms object containing the previously existing structure
Outputs:
individ = structopt Individual class object containing surface structure data
*** WARNING: This function is currently degenerate! ***
"""
crys = read_xyz(Optimizer.crysfile)
#Recover cell from Structure Summary file
# f = open(Optimizer.files[-1],'r')
# sline = f.readline()
# lines = f.readlines()
# popbygen = []
# n=0
# for line in lines:
# if 'Generation' in line:
# if len(popbygen) != 0:
# popbygen.append(genlist)
# genlist = []
# else:
# genlist.append(line)
# f.close()
cells = Optimizer.cryscell
crys.set_cell(cells)
individ = Individual(crys)
return individ
def get_surface_restart_indiv(Optimizer, indiv):
"""
Function to generate an structopt Individual class object containing
a surface structure from a previously existing structure
Inputs:
Optimizer = structopt Optimizer class
indiv = ASE Atoms object containing the previously existing structure
Outputs:
individ = structopt Individual class object containing surface structure data
"""
#Load surface structure
surfs = read_xyz(Optimizer.surfacefile)
cells = Optimizer.surfacecell
surfs.set_cell(cells)
surf.set_pbc([True,True,False])
top,bulks=find_top_layer(indiv,Optimizer.surftopthick)
individ=Individual(top)
individ.bulki=bulks.copy()
individ.bulko=bulks.copy()
return individ
def get_defect_restart_indiv(Optimizer, indiv):
"""
Function to generate an structopt Individual class object containing
a defect structure from a previously existing structure
Inputs:
Optimizer = structopt Optimizer class
indiv = ASE Atoms object containing the previously existing structure
Outputs:
individ = structopt Individual class object containing defect structure data
"""
if not Optimizer.solidbulk:
#Initialize Bulk - Generate or load positions of bulk solid
try:
rank = MPI.COMM_WORLD.Get_rank()
except:
rank = 0
outfilename = os.path.join(os.path.join(os.getcwd(),Optimizer.filename+'-rank'+repr(rank)),'Bulkfile.xyz')
if Optimizer.evalsolid:
bulk1, PureBulkEnpa, stro = gen_solid(Optimizer.solidfile,
Optimizer.solidcell,outfilename,Optimizer.calc,Optimizer.calc_method)
Optimizer.output.write(stro)
else:
bulk1 = gen_solid(Optimizer.solidfile,Optimizer.solidcell,outfilename)
PureBulkEnpa = 0
natomsbulk = len(bulk1)
Optimizer.solidbulk = bulk1.copy()
Optimizer.summary.write('CIBS Run Pure Bulk Energy per Atom:'+
repr(PureBulkEnpa)+'\n')
Optimizer.purebulkenpa = PureBulkEnpa
Optimizer.natomsbulk = natomsbulk
indiv.set_cell(Optimizer.solidcell)
indiv.set_pbc(True)
if Optimizer.restart_ints == 0:
outt = find_defects(indiv,Optimizer.solidbulk,Optimizer.sf)
else:
indicop = [atm for atm in indiv if atm.symbol != 'X']
indiv = Atoms(cell=Optimizer.solidcell, pbc=True)
for atm in indicop:
indiv.append(atm)
outt=[indiv[0:Optimizer.restart_ints],indiv[Optimizer.restart_ints::], Atoms(),
Atoms(),'Assuming first '+repr(Optimizer.restart_ints)+' are interstitials\n']
indi = outt[0].copy()
bulki = outt[1].copy()
individ = Individual(indi)
individ.bulko = bulki.copy()
individ.bulki = bulki.copy()
individ.purebulkenpa = Optimizer.purebulkenpa
individ.natomsbulk = Optimizer.natomsbulk
individ.vacancies = outt[2].copy()
individ.swaps = outt[3].copy()
Optimizer.output.write(outt[4])
return individ
def get_surface_indiv(Optimizer):
"""
Function to generate an structopt Individual class object containing as surface structure.
Inputs:
Optimizer = structopt Optimizer class
Outputs:
individ = structopt Individual class object containing surface structure data
"""
#Load surface structure
surfs = read_xyz(Optimizer.surfacefile)
cells = Optimizer.surfacecell
surfs.set_cell(cells)
surf.set_pbc([True,True,False])
#Find top layer
top,bulks=find_top_layer(surfs,Optimizer.surftopthick)
mutopto = Optimizer.mutation_options
Optimizer.mutation_options = ['lattice_alteration_rdrd']
topind = top.copy()
ind = moves_switch(topind,Optimizer)
Optimizer.mutation_options = mutopto
individ = Individual(ind)
individ.bulki = bulks.copy()
individ.bulko = bulks.copy()
return individ
def get_surface_indiv(Optimizer):
"""
Function to generate an structopt Individual class object containing as surface structure.
Inputs:
Optimizer = structopt Optimizer class
Outputs:
individ = structopt Individual class object containing surface structure data
"""
#Load surface structure
surfs = read_xyz(Optimizer.surfacefile)
cells = Optimizer.surfacecell
surfs.set_cell(cells)
surf.set_pbc([True, True, False])
#Find top layer
top, bulks = find_top_layer(surfs, Optimizer.surftopthick)
mutopto = Optimizer.mutation_options
Optimizer.mutation_options = ['lattice_alteration_rdrd']
topind = top.copy()
ind = moves_switch(topind, Optimizer)
Optimizer.mutation_options = mutopto
individ = Individual(ind)
individ.bulki = bulks.copy()
individ.bulko = bulks.copy()
return individ
def test_BestInds():
tolerance = 0.99
A = Optifake(10, tolerance, 'Test', 'Cluster')
bests = []
for j in range(10):
pop = []
for i in range(5):
pop.append(Individual(Atoms(), fitness=float(i) * 0.9 - j * 1.3))
bests = BestInds(pop, bests, A)
bfits = [ind.fitness for ind in bests]
pfits = [ind.fitness for ind in pop]
diff = [abs(bfits[i] - bfits[i + 1]) for i in range(len(bfits) - 1)]
if min(diff) < tolerance:
print 'Error in BestInds test'
def get_crystal_indiv(Optimizer):
"""
Function to generate an structopt Individual class object containing a crystal structure.
Inputs:
Optimizer = structopt Optimizer class
Outputs:
individ = structopt Individual class object containing crystal structure data
"""
if 'sphere' in Optimizer.generate_flag:
outts = gen_pop_sphere(Optimizer.atomlist,Optimizer.size,Optimizer.cell_shape_options)
else:
outts = gen_pop_box(Optimizer.atomlist,Optimizer.size,Optimizer.cell_shape_options)
ind = outts[0]
Optimizer.output.write(outts[1])
individ = Individual(ind)
return individ
def get_defect_indiv_random(Optimizer):
"""
Function to generate a structopt Individual class structure with a defect structure.
Inputs:
Optimizer = structopt Optimizer class object
Outputs:
individ = structopt Individual class object containing defect structure data
"""
#Initialize Bulk - Generate or load positions of bulk solid
if not Optimizer.solidbulk:
if 'Island_Method' not in Optimizer.algorithm_type:
outfilename = os.path.join(
os.path.join(os.getcwd(), Optimizer.filename), 'Bulkfile.xyz')
else:
from mpi4py import MPI
rank = MPI.COMM_WORLD.Get_rank()
outfilename = os.path.join(
os.path.join(os.getcwd(),
Optimizer.filename + '-rank' + repr(rank)),
'Bulkfile.xyz')
if Optimizer.evalsolid:
if Optimizer.parallel:
from MAST.structopt.tools.setup_calculator import setup_calculator
Optimizer.calc = setup_calculator(Optimizer)
bulk1, PureBulkEnpa, stro = gen_solid(Optimizer.solidfile,
Optimizer.solidcell,
outfilename, Optimizer.calc,
Optimizer.calc_method)
Optimizer.output.write(stro)
else:
bulk1 = gen_solid(Optimizer.solidfile, Optimizer.solidcell,
outfilename)
PureBulkEnpa = 0
natomsbulk = len(bulk1)
Optimizer.solidbulk = bulk1.copy()
Optimizer.purebulkenpa = PureBulkEnpa
Optimizer.natomsbulk = natomsbulk
# Identify nearby atoms for region 2 inclusion
bulk = Optimizer.solidbulk.copy()
bulkcom = bulk.get_center_of_mass()
bulk.translate(-bulkcom)
if Optimizer.sf != 0:
bulk.append(Atom(position=[0, 0, 0]))
nbulk = Atoms(pbc=True, cell=bulk.get_cell())
nr2 = Atoms(pbc=True, cell=bulk.get_cell())
for i in range(len(bulk) - 1):
dist = bulk.get_distance(-1, i)
if dist <= Optimizer.sf:
nr2.append(bulk[i])
else:
nbulk.append(bulk[i])
else:
nbulk = bulk.copy()
nr2 = Atoms(pbc=True, cell=bulk.get_cell())
#Update atom list with atoms in region 2
natlist = []
for sym, c, m, u in Optimizer.atomlist:
atsym = [atm for atm in nr2 if atm.symbol == sym]
natlist.append((sym, len(atsym), m, u))
# Generate random individual and region 2
if 'sphere' in Optimizer.generate_flag:
ind = gen_pop_sphere(Optimizer.atomlist, Optimizer.size)
elif 'dumbbell' in Optimizer.generate_flag:
ind = Atoms(cell=[Optimizer.size for i in range(3)], pbc=True)
for sym, c, m, u in Optimizer.atomlist:
if c > 0:
dums = generate_dumbbells(c,
dumbbellsym=sym,
nindiv=1,
solid=Optimizer.solidbulk,
size=Optimizer.size)[0]
ind.extend(dums)
else:
ind = gen_pop_box(Optimizer.atomlist, Optimizer.size)
nnr2 = gen_pop_sphere(natlist, Optimizer.sf * 2.0)
nnr2.translate([-Optimizer.sf, -Optimizer.sf, -Optimizer.sf])
nnr2.set_pbc(True)
nnr2.set_cell(bulk.get_cell())
# Initialize class individual with known values
individ = Individual(ind)
individ.purebulkenpa = Optimizer.purebulkenpa
individ.natomsbulk = Optimizer.natomsbulk
# Combine individual with R2
icom = ind.get_center_of_mass()
ind.translate(-icom)
ind.extend(nnr2)
ind.set_pbc(True)
ind.set_cell(bulk.get_cell())
# Recenter structure
nbulk.translate(bulkcom)
ind.translate(bulkcom)
individ[0] = ind.copy()
individ.bulki = nbulk.copy()
individ.bulko = nbulk.copy()
bulk = nbulk.copy()
bul = bulk.copy()
for atm in individ[0]:
bul.append(atm)
indices = []
for sym, c, m, u in Optimizer.atomlist:
if c < 0:
if Optimizer.randvacst:
alist = [one for one in bul if one.symbol == sym]
count = abs(c)
while count > 0:
indices.append(random.choice(alist).index)
count -= 1
else:
pos = individ[0][0:Optimizer.natoms].get_center_of_mass()
count = abs(c)
bul.append(Atom(position=pos))
alist = [one for one in bul if one.symbol == sym]
alistd = [(bul.get_distance(len(bul) - 1,
one.index), one.index)
for one in alist]
alistd.sort(reverse=True)
bul.pop()
while count > 0:
idx = alistd.pop()[1]
indices.append(idx)
count -= 1
if len(indices) != 0:
nbulklist = [
at for at in bul
if at.index not in indices and at.index < len(bulk)
]
nalist = [
at for at in bul
if at.index not in indices and at.index >= len(bulk)
]
bulkn = Atoms(cell=bulk.get_cell(), pbc=True)
for atm in nbulklist:
bulkn.append(atm)
individ.bulki = bulkn.copy()
individ.bulko = bulkn.copy()
newind = Atoms()
for atm in nalist:
newind.append(atm)
newind.set_cell(individ[0].get_cell())
newind.set_pbc(True)
individ[0] = newind
return individ
Optimizer.files[i].name),
exc_info=True)
Optimizer.output.write('Error: {0}'.format(e))
Optimizer.output.flush()
Optimizer.nindiv -= 1
if successflag:
Optimizer.output.write(
'Found good individual = {0}\n'.format(indiv))
if Optimizer.structure == 'Defect':
individ = get_defect_restart_indiv(Optimizer, indiv)
elif Optimizer.structure == 'Surface':
individ = get_surface_restart_indiv(Optimizer, indiv)
else:
indiv.set_cell(
[Optimizer.size, Optimizer.size, Optimizer.size])
individ = Individual(indiv)
individ.index = index1
if Optimizer.genealogy:
individ.history_index = repr(index1)
pop.append(individ)
index1 = index1 + 1
if len(pop) == 0:
raise RuntimeError('Unable to load any structures for Restart')
# Generate new atomlist concentrations based on cluster+box
if Optimizer.structure == 'Defect':
if Optimizer.alloy:
concents = []
for ind in pop:
cs = []
for sym, c, u, m in Optimizer.atomlist:
sylen = [atm for atm in ind[0] if atm.symbol == sym]
def get_defect_indiv_random(Optimizer):
"""
Function to generate a structopt Individual class structure with a defect structure.
Inputs:
Optimizer = structopt Optimizer class object
Outputs:
individ = structopt Individual class object containing defect structure data
"""
#Initialize Bulk - Generate or load positions of bulk solid
if not Optimizer.solidbulk:
if 'Island_Method' not in Optimizer.algorithm_type:
outfilename = os.path.join(os.path.join(os.getcwd(),Optimizer.filename),'Bulkfile.xyz')
else:
from mpi4py import MPI
rank = MPI.COMM_WORLD.Get_rank()
outfilename = os.path.join(os.path.join(os.getcwd(),Optimizer.filename+'-rank'+repr(rank)),'Bulkfile.xyz')
if Optimizer.evalsolid:
if Optimizer.parallel:
from MAST.structopt.tools.setup_calculator import setup_calculator
Optimizer.calc = setup_calculator(Optimizer)
bulk1, PureBulkEnpa, stro = gen_solid(Optimizer.solidfile,
Optimizer.solidcell,outfilename,Optimizer.calc,Optimizer.calc_method)
Optimizer.output.write(stro)
else:
bulk1 = gen_solid(Optimizer.solidfile,Optimizer.solidcell,outfilename)
PureBulkEnpa = 0
natomsbulk = len(bulk1)
Optimizer.solidbulk = bulk1.copy()
Optimizer.purebulkenpa = PureBulkEnpa
Optimizer.natomsbulk = natomsbulk
# Identify nearby atoms for region 2 inclusion
bulk = Optimizer.solidbulk.copy()
bulkcom = bulk.get_center_of_mass()
bulk.translate(-bulkcom)
if Optimizer.sf != 0:
bulk.append(Atom(position=[0,0,0]))
nbulk = Atoms(pbc=True, cell=bulk.get_cell())
nr2 = Atoms(pbc=True, cell=bulk.get_cell())
for i in range(len(bulk)-1):
dist = bulk.get_distance(-1,i)
if dist <= Optimizer.sf:
nr2.append(bulk[i])
else:
nbulk.append(bulk[i])
else:
nbulk = bulk.copy()
nr2 = Atoms(pbc=True, cell=bulk.get_cell())
#Update atom list with atoms in region 2
natlist = []
for sym,c,m,u in Optimizer.atomlist:
atsym = [atm for atm in nr2 if atm.symbol==sym]
natlist.append((sym,len(atsym),m,u))
# Generate random individual and region 2
if 'sphere' in Optimizer.generate_flag:
ind = gen_pop_sphere(Optimizer.atomlist,Optimizer.size)
elif 'dumbbell' in Optimizer.generate_flag:
ind = Atoms(cell=[Optimizer.size for i in range(3)], pbc=True)
for sym,c,m,u in Optimizer.atomlist:
if c > 0:
dums = generate_dumbbells(c, dumbbellsym=sym, nindiv=1, solid = Optimizer.solidbulk, size=Optimizer.size)[0]
ind.extend(dums)
else:
ind = gen_pop_box(Optimizer.atomlist,Optimizer.size)
nnr2 = gen_pop_sphere(natlist, Optimizer.sf*2.0)
nnr2.translate([-Optimizer.sf,-Optimizer.sf,-Optimizer.sf])
nnr2.set_pbc(True)
nnr2.set_cell(bulk.get_cell())
# Initialize class individual with known values
individ = Individual(ind)
individ.purebulkenpa = Optimizer.purebulkenpa
individ.natomsbulk = Optimizer.natomsbulk
# Combine individual with R2
icom = ind.get_center_of_mass()
ind.translate(-icom)
ind.extend(nnr2)
ind.set_pbc(True)
ind.set_cell(bulk.get_cell())
# Recenter structure
nbulk.translate(bulkcom)
ind.translate(bulkcom)
individ[0] = ind.copy()
individ.bulki = nbulk.copy()
individ.bulko = nbulk.copy()
bulk = nbulk.copy()
bul = bulk.copy()
for atm in individ[0]:
bul.append(atm)
indices = []
for sym,c,m,u in Optimizer.atomlist:
if c < 0:
if Optimizer.randvacst:
alist = [one for one in bul if one.symbol==sym]
count = abs(c)
while count > 0:
indices.append(random.choice(alist).index)
count -= 1
else:
pos = individ[0][0:Optimizer.natoms].get_center_of_mass()
count = abs(c)
bul.append(Atom(position=pos))
alist = [one for one in bul if one.symbol==sym]
alistd = [(bul.get_distance(len(bul)-1,one.index),one.index)
for one in alist]
alistd.sort(reverse=True)
bul.pop()
while count > 0:
idx = alistd.pop()[1]
indices.append(idx)
count-=1
if len(indices) !=0:
nbulklist = [at for at in bul if at.index not in indices and at.index<len(bulk)]
nalist = [at for at in bul if at.index not in indices and at.index>=len(bulk)]
bulkn = Atoms(cell=bulk.get_cell(),pbc=True)
for atm in nbulklist:
bulkn.append(atm)
individ.bulki = bulkn.copy()
individ.bulko = bulkn.copy()
newind = Atoms()
for atm in nalist:
newind.append(atm)
newind.set_cell(individ[0].get_cell())
newind.set_pbc(True)
individ[0] = newind
return individ
def read_individual(indivfile, n=-1):
"""Function to write the data of an individual class object to a flat file
Input:
indivfile = String or fileobject for file to be read from
n = which individual from file to return. Default is last individual written.
optional All
Output:
returns an individual class object or list of individual class objects depending on value of n
"""
if isinstance(indivfile, str):
indivfile = open(indivfile, 'r')
all_lines = indivfile.readlines()
indivfile.close()
linen = 0
all_indivs = []
while linen < len(all_lines):
if '----------' in all_lines[linen]:
individ = Individual(Atoms())
elif 'Structure information' in all_lines[linen]:
natomstruct = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natomstruct):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ = Individual(atomstruct)
linen += 2 + natomstruct
elif 'structure cell' in all_lines[linen]:
cell_line = all_lines[linen].split('=')
structcell = eval(cell_line[1])
individ[0].set_cell(structcell)
elif 'fitness' in all_lines[linen]:
fitline = all_lines[linen].split('=')
individ.fitness = float(fitline[1])
elif 'history_index' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.history_index = line[1].strip()
elif 'index' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.index = float(line[1])
elif 'tenergymx' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.tenergymx = float(line[1])
elif 'tenergymin' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.tenergymin = float(line[1])
elif 'energy' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.energy = float(line[1])
elif 'pressure' in all_lines[linen]:
line = all_lines[linen].split('=')
# HKK 05-21-2015:: Occassionally found 'Null' pressure during VASP-GA. Need investigation, but setting to 0 pressure for now.
if line[1] and line[1].strip():
individ.pressure = float(line[1])
else:
individ.pressure = 0.0
elif 'volume' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.volume = float(line[1])
elif 'force' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.force = float(line[1])
elif 'purebulkenpa' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.purebulkenpa = float(line[1])
elif 'natomsbulk' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.natomsbulk = float(line[1])
elif 'fingerprint' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.fingerprint = eval(line[1])
elif 'swpalist' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.swaplist = eval(line[1])
elif 'bulki cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.bulki.set_cell(cell)
elif 'bulki' in all_lines[linen]:
natoms = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ.bulki = atomstruct.copy()
linen += 2 + natoms
elif 'bulko cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.bulko.set_cell(cell)
elif 'bulko' in all_lines[linen]:
natoms = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ.bulko = atomstruct.copy()
linen += 2 + natoms
elif 'box cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.box.set_cell(cell)
elif 'box' in all_lines[linen]:
natoms = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ.box = atomstruct.copy()
linen += 2 + natoms
elif 'vacancies cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.vacancies.set_cell(cell)
elif 'vacancies' in all_lines[linen]:
natoms = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ.vacancies = atomstruct.copy()
linen += 2 + natoms
elif 'swaps cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.swaps.set_cell(cell)
elif 'swaps' in all_lines[linen]:
natoms = int(all_lines[linen + 1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen + i + 3].split()
sym = a[0]
position = [float(a[1]), float(a[2]), float(a[3])]
atomstruct.append(Atom(symbol=sym, position=position))
individ.swaps = atomstruct.copy()
linen += 2 + natoms
elif 'Finish' in all_lines[linen]:
all_indivs.append(individ.duplicate())
linen += 1
if n == 'All':
return all_indivs
else:
return all_indivs[n]
def get_population(Optimizer):
"""
Function to generate a population of structures.
Inputs:
Optimizer = structopt Optimizer class object
Outputs:
pop = List of structopt Individual class objects containing new structures.
"""
index1 = 0
pop = []
for i in range(Optimizer.nindiv):
if Optimizer.structure == 'Defect':
individ = get_defect_indiv(Optimizer)
elif Optimizer.structure == 'Surface':
individ = get_surface_indiv(Optimizer)
elif Optimizer.structure == 'Crystal':
individ = get_crystal_indiv(Optimizer)
else:
if 'sphere' in Optimizer.generate_flag:
ind = gen_pop_sphere(Optimizer.atomlist, Optimizer.size)
else:
ind = gen_pop_box(Optimizer.atomlist, Optimizer.size)
individ = Individual(ind)
individ.index = index1
if Optimizer.genealogy:
individ.history_index = repr(index1)
Optimizer.output.write('Generated cluster individual with natoms = ' +
repr(individ[0].get_number_of_atoms()) + '\n')
pop.append(individ)
index1 = index1 + 1
# Generate new atomlist concentrations based on cluster+box
if Optimizer.structure == 'Defect':
if Optimizer.alloy:
concents = []
for ind in pop:
cs = []
for sym, c, u, m in Optimizer.atomlist:
sylen = [atm for atm in ind[0] if atm.symbol == sym]
cs.append(len(sylen))
concents.append(cs)
natmlist = [0] * len(Optimizer.atomlist)
for i in range(len(concents[0])):
alls = [cs[i] for cs in concents]
avgall = int(sum(alls) / len(alls))
if avgall >= Optimizer.atomlist[i][1]:
natmlist[i] = (Optimizer.atomlist[i][0], avgall,
Optimizer.atomlist[i][2],
Optimizer.atomlist[i][3])
else:
natmlist[i] = (Optimizer.atomlist[i][0],
Optimizer.atomlist[i][1],
Optimizer.atomlist[i][2],
Optimizer.atomlist[i][3])
else:
natmlist = [0] * len(Optimizer.atomlist)
for i in range(len(Optimizer.atomlist)):
atms1 = [
inds for inds in pop[0][0]
if inds.symbol == Optimizer.atomlist[i][0]
]
natmlist[i] = (Optimizer.atomlist[i][0], len(atms1),
Optimizer.atomlist[i][2],
Optimizer.atomlist[i][3])
Optimizer.atomlist = natmlist
Optimizer.output.write(
'\n\nNew atomlist concentrations based on cluster+box = ' +
repr(Optimizer.atomlist) + '\n')
return pop
def read_individual(indivfile, n=-1):
"""Function to write the data of an individual class object to a flat file
Input:
indivfile = String or fileobject for file to be read from
n = which individual from file to return. Default is last individual written.
optional All
Output:
returns an individual class object or list of individual class objects depending on value of n
"""
if isinstance(indivfile, str):
indivfile=open(indivfile, 'r')
all_lines = indivfile.readlines()
indivfile.close()
linen = 0
all_indivs = []
while linen < len(all_lines):
if '----------' in all_lines[linen]:
individ = Individual(Atoms())
elif 'Structure information' in all_lines[linen]:
natomstruct = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natomstruct):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ = Individual(atomstruct)
linen += 2+natomstruct
elif 'structure cell' in all_lines[linen]:
cell_line = all_lines[linen].split('=')
structcell = eval(cell_line[1])
individ[0].set_cell(structcell)
elif 'fitness' in all_lines[linen]:
fitline = all_lines[linen].split('=')
individ.fitness = float(fitline[1])
elif 'history_index' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.history_index = line[1].strip()
elif 'index' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.index = float(line[1])
elif 'tenergymx' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.tenergymx = float(line[1])
elif 'tenergymin' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.tenergymin = float(line[1])
elif 'energy' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.energy = float(line[1])
elif 'pressure' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.pressure = float(line[1])
elif 'volume' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.volume = float(line[1])
elif 'force' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.force = float(line[1])
elif 'purebulkenpa' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.purebulkenpa = float(line[1])
elif 'natomsbulk' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.natomsbulk = float(line[1])
elif 'fingerprint' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.fingerprint = eval(line[1])
elif 'swpalist' in all_lines[linen]:
line = all_lines[linen].split('=')
individ.swaplist = eval(line[1])
elif 'bulki cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.bulki.set_cell(cell)
elif 'bulki' in all_lines[linen]:
natoms = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ.bulki = atomstruct.copy()
linen += 2+natoms
elif 'bulko cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.bulko.set_cell(cell)
elif 'bulko' in all_lines[linen]:
natoms = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ.bulko = atomstruct.copy()
linen += 2+natoms
elif 'box cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.box.set_cell(cell)
elif 'box' in all_lines[linen]:
natoms = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ.box = atomstruct.copy()
linen += 2+natoms
elif 'vacancies cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.vacancies.set_cell(cell)
elif 'vacancies' in all_lines[linen]:
natoms = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ.vacancies = atomstruct.copy()
linen += 2+natoms
elif 'swaps cell' in all_lines[linen]:
line = all_lines[linen].split('=')
cell = eval(line[1])
individ.swaps.set_cell(cell)
elif 'swaps' in all_lines[linen]:
natoms = int(all_lines[linen+1])
atomstruct = Atoms()
for i in range(natoms):
a = all_lines[linen+i+3].split()
sym = a[0]
position = [float(a[1]),float(a[2]),float(a[3])]
atomstruct.append(Atom(symbol=sym,position=position))
individ.swaps = atomstruct.copy()
linen += 2+natoms
elif 'Finish' in all_lines[linen]:
all_indivs.append(individ.duplicate())
linen+=1
if n=='All':
return all_indivs
else:
return all_indivs[n]
except Exception,e:
Optimizer.output.write('WARNING: Trouble reading file: {0}'.format(Optimizer.files[i].name),exc_info=True)
Optimizer.output.write('Error: {0}'.format(e))
Optimizer.output.flush()
Optimizer.nindiv-=1
if successflag:
Optimizer.output.write('Found good individual = {0}\n'.format(indiv))
if Optimizer.structure == 'Defect':
individ = get_defect_restart_indiv(Optimizer,indiv)
elif Optimizer.structure == 'Surface':
individ = get_surface_restart_indiv(Optimizer, indiv)
else:
cell = indiv.get_cell()
if cell[0][0] == 1.0:
indiv.set_cell([Optimizer.size,Optimizer.size,Optimizer.size])
individ = Individual(indiv)
individ.index = index1
if Optimizer.genealogy:
individ.history_index = repr(index1)
pop.append(individ)
index1 = index1+1
if len(pop) == 0:
raise RuntimeError('Unable to load any structures for Restart')
# Generate new atomlist concentrations based on cluster+box
if Optimizer.structure == 'Defect':
if Optimizer.alloy:
concents=[]
for ind in pop:
cs=[]
for sym,c,u,m in Optimizer.atomlist:
sylen=[atm for atm in ind[0] if atm.symbol==sym]
def get_defect_restart_indiv(Optimizer, indiv):
"""
Function to generate an structopt Individual class object containing
a defect structure from a previously existing structure
Inputs:
Optimizer = structopt Optimizer class
indiv = ASE Atoms object containing the previously existing structure
Outputs:
individ = structopt Individual class object containing defect structure data
"""
if not Optimizer.solidbulk:
#Initialize Bulk - Generate or load positions of bulk solid
try:
rank = MPI.COMM_WORLD.Get_rank()
except:
rank = 0
outfilename = os.path.join(
os.path.join(os.getcwd(),
Optimizer.filename + '-rank' + repr(rank)),
'Bulkfile.xyz')
if Optimizer.evalsolid:
bulk1, PureBulkEnpa, stro = gen_solid(Optimizer.solidfile,
Optimizer.solidcell,
outfilename, Optimizer.calc,
Optimizer.calc_method)
Optimizer.output.write(stro)
else:
bulk1 = gen_solid(Optimizer.solidfile, Optimizer.solidcell,
outfilename)
PureBulkEnpa = 0
natomsbulk = len(bulk1)
Optimizer.solidbulk = bulk1.copy()
Optimizer.summary.write('CIBS Run Pure Bulk Energy per Atom:' +
repr(PureBulkEnpa) + '\n')
Optimizer.purebulkenpa = PureBulkEnpa
Optimizer.natomsbulk = natomsbulk
indiv.set_cell(Optimizer.solidcell)
indiv.set_pbc(True)
if Optimizer.restart_ints == 0:
outt = find_defects(indiv, Optimizer.solidbulk, Optimizer.sf)
else:
indicop = [atm for atm in indiv if atm.symbol != 'X']
indiv = Atoms(cell=Optimizer.solidcell, pbc=True)
for atm in indicop:
indiv.append(atm)
outt = [
indiv[0:Optimizer.restart_ints], indiv[Optimizer.restart_ints::],
Atoms(),
Atoms(), 'Assuming first ' + repr(Optimizer.restart_ints) +
' are interstitials\n'
]
indi = outt[0].copy()
bulki = outt[1].copy()
individ = Individual(indi)
individ.bulko = bulki.copy()
individ.bulki = bulki.copy()
individ.purebulkenpa = Optimizer.purebulkenpa
individ.natomsbulk = Optimizer.natomsbulk
individ.vacancies = outt[2].copy()
individ.swaps = outt[3].copy()
Optimizer.output.write(outt[4])
return individ
