def init_enum(self,enumdicts,systemSpecies,runGetKpoints = True):
from aBuild.enumeration import Enumerate
from aBuild.calculators.vasp import VASP
from aBuild.database.crystal import Crystal
from aBuild.jobs import Job
from random import randrange
from aBuild.utility import chdir
from numpy import array
from os import remove, path
# from crystal import Crystal
from os import path
import os
# if not path.isdir(self.root):
# os.mkdir(self.root)
print("Building database from enumerations")
self.crystals = []
# configIndex = startPoint = self._starting_point
#########################my changes#########################3
iterations = 0
########################################################
for eDict in enumdicts:
enumController = Enumerate(eDict)
if enumController.nEnumStructs == 0:
msg.warn('There are no enumerated structures for lattice type {}. Not building any VASP folders for them.'.format(self.enumDicts[index]["name"]))
enumController.buildInputFile()
enumController.enumerate()
def randomDisplace(self):
from numpy.random import randn
msg.warn("Warning: You are about to move basis atoms around")
for ibv, bv in enumerate(self.Bv_cartesian):
disp = 0.05 * randn(3)
self.basis[ibv] = bv + disp
self.coordsys = 'C'
def status(self):
from os import path
from time import time
from aBuild.utility import grep
import os
ctime = time()
with chdir(self.directory):
outcar = self._check_file_exists('OUTCAR')
incar = self._check_file_exists('INCAR')
kpoints = self._check_file_exists('KPOINTS')
potcar = self._check_file_exists('POTCAR')
poscar = self._check_file_exists('POSCAR')
if not (incar and kpoints and potcar and poscar):
return 'not setup'
if incar:
relax = grep('INCAR', 'IBRION')
if '-1' not in relax or relax is []:
static = True
else:
static = False
else:
msg.warn("No INCAR found. That seems odd..")
outcarfinishtags = self._check_tag_exists(
'OUTCAR',
'------------------------ aborting loop because EDIFF is reached ----------------------------------------\n'
) or self._check_tag_exists('OUTCAR', ' writing wavefunctions')
if outcar:
time = path.getmtime('OUTCAR')
sgrcon = grep('OUTCAR', 'SGRCON')
if (ctime - time) < 60:
folderstat = 'running'
else:
if static and self._check_tag_exists(
'OUTCAR',
'------------------------ aborting loop because EDIFF is reached ----------------------------------------\n'
):
print('Tripped 1')
folderstat = 'done'
elif self._check_tag_exists('OUTCAR',
' writing wavefunctions'):
print('Tripped 2')
folderstat = 'done'
else:
folderstat = 'running'
else:
folderstat = 'not started'
# if outcar:
#if 'OUTCAR' in files:
print("Folder Stat {}".format(folderstat))
return folderstat
def _processConcRestrictions(self, concs):
knarylookup = {2: "binary", 3: "ternary", 4: "quaternary"}
if concs is not None:
self.conc_res = True
self.concRestrictions = concs
if len(self.concRestrictions) > self.knary - 1:
msg.warn("You have specified concentration restrictions on {} atom types.\
For a {} system, you only need to supply restrictions on {} atom types. (<order of system> - 1) "\
.format(len(self.concRestrictions),knarylookup[self.knary],self.knary - 1 ) )
else:
self.conc_res = False
def init_enum(enumdicts, systemSpecies):
from aBuild.enumeration import Enumerate
from aBuild.calculators.vasp import VASP
from aBuild.database.crystal import Crystal
from aBuild.jobs import Job
from random import randrange
from aBuild.utility import chdir
from numpy import array
from os import remove, path
# from crystal import Crystal
from os import path
import os
print("Building database from enumerations")
crystals = []
# configIndex = startPoint = self._starting_point
for eDict in enumdicts:
enumController = Enumerate(eDict)
if enumController.nEnumStructs == 0:
msg.warn(
'There are no enumerated structures for lattice type {}. Not building any VASP folders for them.'
.format(eDict["lattice"]))
enumController.buildInputFile()
enumController.enumerate()
# Loop to generate random structures for a given lattice type
for i in range(eDict["nconfigs"]):
print('Adding {} structure # {} to database'.format(
eDict["lattice"], rStruct))
with open('structNums', 'a+') as f:
f.write(eDict["name"] + ' ' + str(i) + '\n')
enumController.generatePOSCAR(i)
poscarpath = path.join(
enumController.root,
"poscar.{}.{}".format(eDict["name"], rStruct))
thisCrystal = Crystal.from_poscar(
poscarpath, systemSpecies
) #title = ' '.join([self.enumDicts[index]["lattice"]," str #: {}"]).format(rStruct)
crystals.append(thisCrystal)
delpath = path.join(
enumController.root,
"poscar.{}.{}".format(eDict["name"], rStruct))
remove(delpath)
return dataset(crystals)
def init_enum(self, enumdicts, systemSpecies, runGetKpoints=True):
from aBuild.enumeration import Enumerate
from aBuild.calculators.vasp import VASP
from aBuild.database.crystal import Crystal
from aBuild.jobs import Job
from random import randrange
from aBuild.utility import chdir
# from crystal import Crystal
from os import path
import os
# if not path.isdir(self.root):
# os.mkdir(self.root)
print("Building database from enumerations")
self.crystals = []
# configIndex = startPoint = self._starting_point
for eDict in enumdicts:
enumController = Enumerate(eDict)
if enumController.nEnumStructs == 0:
msg.warn(
'There are no enumerated structures for lattice type {}. Not building any VASP folders for them.'
.format(self.enumDicts[index]["lattice"]))
enumController.buildInputFile()
enumController.enumerate()
# Loop to generate random structures for a given lattice type
for i in range(eDict["nconfigs"]):
rStruct = randrange(1, enumController.nEnumStructs)
print('Adding {} structure # {} to database'.format(
eDict["lattice"], rStruct))
with open('structNums', 'a+') as f:
f.write(eDict["lattice"] + ' ' + str(rStruct) + '\n')
#print("Building VASP folder for {} structure #: {}".format(eDict["lattice"],rStruct))
enumController.generatePOSCAR(rStruct)
poscarpath = path.join(
enumController.root,
"poscar.{}.{}".format(eDict["lattice"], rStruct))
thisCrystal = Crystal(
poscarpath, systemSpecies=systemSpecies
) #title = ' '.join([self.enumDicts[index]["lattice"]," str #: {}"]).format(rStruct)
self.crystals.append(thisCrystal)
def buildFolders(self,
buildpath,
calculator,
runGetKpoints=True,
foldername='A',
onlyCloseToHull=False,
distToHull=5e-3):
from os import path
from aBuild.calculators.vasp import VASP
from aBuild.calculators.aflow import AFLOW
from aBuild.calculators.lammps import LAMMPS
from aBuild.calculators.espresso import ESPRESSO
from aBuild.jobs import Job
from math import floor
import os
print("Building folders in {}".format(buildpath))
if not path.isdir(buildpath):
os.mkdir(buildpath)
print('Made path:', buildpath)
configIndex = startPoint = self.starting_point(buildpath)
lookupCalc = {
'aflow': lambda specs: AFLOW.from_dictionary(specs),
'vasp': lambda specs: VASP.from_dictionary(specs),
'qe': lambda specs: ESPRESSO(specs, self.species),
'lammps': lambda specs: LAMMPS(specs, self.species)
}
lookupBuild = {
'aflow': lambda obj: obj.buildFolder(),
'vasp': lambda obj: obj.buildFolder(runGetKPoints=runGetKpoints),
'qe': lambda obj: obj.buildFolder(),
'lammps': lambda obj: obj.buildFolder()
}
for crystal in self.crystals:
if onlyCloseToHull:
if crystal.results["distToHull"] is None:
msg.fatal(
"You asked only for cystals that are close to the hull, but I don't have a value for that distance."
)
elif crystal.results["distToHull"] > distToHull:
continue
print("Building crystal {}".format(crystal.title))
runpath = path.join(buildpath,
foldername + ".{}".format(configIndex))
#Augment the existing dictionary in preparation for sending it in
calculator[calculator["active"]]["crystal"] = crystal
calculator[calculator["active"]]["directory"] = runpath
# Initialize the calculation object
print('initializing VASP object')
thisCalc = lookupCalc[calculator["active"]](
calculator[calculator["active"]])
# Build the path
if not path.isdir(runpath):
os.mkdir(runpath)
else:
msg.fatal(
"I'm gonna write over top of a current directory. ({}) I think I'll stop instead."
.format(runpath))
# Change the directory and build the folder
print("Building folder for structure: {}".format(crystal.title))
with chdir(runpath):
success = lookupBuild[calculator["active"]](thisCalc)
if not success:
if calculator["active"] == 'aflow':
retryCalc = lookupCalc["vasp"](calculator['vasp'])
with chdir(runpath):
success = lookupBuild["vasp"](retryCalc)
if not success:
msg.fatal(
"I tried building an aflow dir and it failed, then I tried building a VASP dir and it failed too. I give up"
)
else:
msg.warn(
"VASP(??) directory build failed, and I'm not sure why"
)
configIndex += 1
# Build the submission script
exdir = path.join(buildpath, 'A.')
if calculator['active'] == 'aflow':
calculator["execution"]["exec_path"] = "aflow --run"
elif calculator["active"] == 'vasp':
calculator["execution"]["exec_path"] = "vasp6_serial"
startAdder = int(floor(startPoint / 1000)) * 1000
endAdder = int(floor((configIndex - 1) / 1000)) * 1000
if startAdder == endAdder: # Don't need to submit two jobs in this case. Just one, but we might have to add an offset if the numbers are too high.
msg.info("Building one job submission file")
calculator["execution"]["offset"] = startAdder
mljob = Job(calculator["execution"],
exdir,
calculator["execution"]["exec_path"],
arrayStart=startPoint - startAdder,
arrayEnd=configIndex - 1 - endAdder)
with chdir(buildpath):
print('Building job file')
mljob.write_jobfile('jobscript_vasp.sh')
else: # We're going to have to submit two jobs to span the whole job array.
msg.info("Building two job submission files")
#First job..
calculator["execution"]["offset"] = startAdder
mljob = Job(calculator["execution"],
exdir,
calculator["execution"]["exec_path"],
arrayStart=startPoint - startAdder,
arrayEnd=999)
with chdir(buildpath):
print('Building job file')
mljob.write_jobfile('jobscript_vasp_1.sh')
calculator["execution"]["offset"] = endAdder - 1
mljob = Job(calculator["execution"],
exdir,
calculator["execution"]["exec_path"],
arrayStart=1,
arrayEnd=configIndex - endAdder)
with chdir(buildpath):
print('Building job file')
mljob.write_jobfile('jobscript_vasp_2.sh')
def _init_mlp(datafile, species):
from aBuild.database.crystal import Crystal
import os
from os import path
from aBuild.calculators.vasp import VASP
from aBuild.calculators.aflow import AFLOW
with open(datafile, 'r') as f:
lines = f.readlines()
crystals = []
nCrystals = 0
# Get information for pures so I can calculate formation energies
root = os.getcwd()
trainingRoot = path.join(root, 'training_set')
puredirs = [path.join(trainingRoot, 'pure' + x) for x in species]
pures = [
AFLOW.from_path(x, species, filesuffix='.relax2.xz')
for x in puredirs
]
for pure in pures:
pure.read_results()
# End reading pures
count = 0
for index, line in enumerate(lines):
if 'BEGIN' in line:
indexStart = index
elif 'END' in line:
count += 1
indexEnd = index
structlines = lines[indexStart:indexEnd + 1]
if count % 1000 == 0:
print("Processed {} crystals".format(nCrystals))
nCrystals += 1
thisCrystal = Crystal.from_lines(structlines, species, 'mlp')
# Only add the crystal if mindist is reasonable
if thisCrystal.minDist > 1.5:
# Only calculate formation energy if I have information about the pures
if True not in [
x.crystal is None or x.crystal.results is None
or thisCrystal.results["energyF"] is None
for x in pures
]:
thisCrystal.results["fEnth"] = thisCrystal.results[
"energyF"] / thisCrystal.nAtoms - sum([
pures[i].crystal.results["energyF"] /
pures[i].crystal.nAtoms *
thisCrystal.concentrations[i]
for i in range(thisCrystal.nTypes)
])
# Otherwise, set it to a ridiculus number
else:
thisCrystal.results["fEnth"] = 1000
thisCrystal.results["distToHull"] = None
# Save the crystal for later.
crystals.append(thisCrystal)
else:
msg.warn(
"Mindist is pretty small for this one, so I'm not gonna add it"
)
return dataset(crystals)
def init_enum(self, enumdicts, systemSpecies, runGetKpoints=True):
from aBuild.enumeration import Enumerate
from aBuild.calculators.vasp import VASP
from aBuild.database.crystal import Crystal
from aBuild.jobs import Job
from random import randrange
from aBuild.utility import chdir
from numpy import array
from os import remove, path
# from crystal import Crystal
from os import path
import os
# if not path.isdir(self.root):
# os.mkdir(self.root)
print("Building database from enumerations")
self.crystals = []
# configIndex = startPoint = self._starting_point
for eDict in enumdicts:
enumController = Enumerate(eDict)
if enumController.nEnumStructs == 0:
msg.warn(
'There are no enumerated structures for lattice type {}. Not building any VASP folders for them.'
.format(self.enumDicts[index]["lattice"]))
enumController.buildInputFile()
enumController.enumerate()
# Loop to generate random structures for a given lattice type
for i in range(eDict["nconfigs"]):
rStruct = 16254 #randrange(1,enumController.nEnumStructs)
print('Adding {} structure # {} to database'.format(
eDict["lattice"], rStruct))
with open('structNums', 'a+') as f:
f.write(eDict["name"] + ' ' + str(rStruct) + '\n')
#print("Building VASP folder for {} structure #: {}".format(eDict["lattice"],rStruct))
enumController.generatePOSCAR(rStruct)
poscarpath = path.join(
enumController.root,
"poscar.{}.{}".format(eDict["name"], rStruct))
thisCrystal = Crystal(
poscarpath, systemSpecies=systemSpecies
) #title = ' '.join([self.enumDicts[index]["lattice"]," str #: {}"]).format(rStruct)
if self.restrictions is None:
self.crystals.append(thisCrystal)
elif thisCrystal.getAFMPlanes([1, 0, 0]):
print('parent is AFM compatible')
self.crystals.append(thisCrystal)
import sys
sys.exit()
else:
superCrystal = thisCrystal.superPeriodics(2)
if superCrystal != []:
print('super periodic structures is AFM compatible')
print(superCrystal.minDist, 'minDist')
print(superCrystal.basis, ' basis')
print(array(superCrystal.Bv_direct), 'direct')
print(array(superCrystal.Bv_cartesian), 'cartesian')
self.crystals.append(superCrystal)
import sys
sys.exit()
else:
print("Can't find an AFM compatible structure")
import sys
sys.exit()
# self.crystals.append(thisCrystal)
delpath = path.join(
enumController.root,
"poscar.{}.{}".format(eDict["name"], rStruct))
remove(delpath)
