def from_directory(dpath):
collection = Ensemble()
subdirs = filter(
lambda x: os.path.isdir(os.path.join(dpath, x)),
os.listdir(dpath)
)
for i in subdirs:
try:
crystal = from_file(i+'/CONTCAR', 'vasp')
except:
print 'Error reading structure in folder %s' %i
else:
try:
with open(i+'/OUTCAR', 'r') as fid:
tmpdata = fid.readlines()
enthalpy = float(
next(
x for x in reversed(tmpdata) if 'TOTEN' in x
).split()[4]
)
except:
print 'Error reading enthalpy in folder %s' %i
else:
collection.ensemble.append([crystal, enthalpy])
return collection
#!/usr/bin/env python # # This file is part of <Crystal Spells Package> # # Copyright Xiaoyu Wang ([email protected]) # # Department of Wizardary and Alchemical Engineering # State University of New York at Buffalo, U.S.A. # # Fall 2019 # # "icryst.py" # # A quick tool to check crystal information import sys sys.path.append( '/home/xwang224/crystalspells2/src' ) sys.path.append( '/projects/academic/ezurek/xiaoyu/crystalspells2/src' ) from crystal import from_file print from_file(sys.argv[1], 'vasp').to('adf')
#!/usr/bin/env python # # This file is part of <Crystal Spells Package> # # Copyright Xiaoyu Wang ([email protected]) # # Department of Wizardary and Alchemical Engineering # State University of New York at Buffalo, U.S.A. # # Fall 2019 # # "icryst.py" # # A quick tool to check crystal information import sys sys.path.append( '/home/xwang224/crystalspells2/src' ) sys.path.append( '/projects/academic/ezurek/xiaoyu/crystalspells2/src' ) from crystal import from_file print from_file(sys.argv[1], 'qe').to('vasp')
#!/usr/bin/env python # # This file is part of <Crystal Spells Package> # # Copyright Xiaoyu Wang ([email protected]) # # Department of Wizardary and Alchemical Engineering # State University of New York at Buffalo, U.S.A. # # Fall 2019 # # "icryst.py" # # A quick tool to check crystal information import sys sys.path.append('/home/xwang224/crystalspells2/src') sys.path.append('/projects/academic/ezurek/xiaoyu/crystalspells2/src') from crystal import from_file crystal = from_file(sys.argv[1], 'vasp') print crystal print crystal.rescale(25.729705037425987) print crystal.rescale(25.729705037425987).to('vasp')
#
# Department of Wizardary and Alchemical Engineering
# State University of New York at Buffalo, U.S.A.
#
# Fall 2019
#
# "icryst.py"
#
# A quick tool to check crystal information
import sys
sys.path.append('/home/xwang224/crystalspells2/src')
sys.path.append('/projects/academic/ezurek/xiaoyu/crystalspells2/src')
from crystal import from_file
try:
print from_file(sys.argv[1], 'vasp')
except:
try:
print from_file(sys.argv[1], 'qe')
except:
try:
print from_file(sys.argv[1], 'dftb+')
except:
try:
print from_file(sys.argv[1], 'lmto')
except:
print 'unsupported structure file'
sys.exit(-1)