def writejobfile(path):
'''read from a template in maindir, and put (structure label) in job name'''
jobfile = readfile(path +'vaspjob')
# print path.split('/'); sys.exit()
label = path.split('/')[-2]
for i in range(len(jobfile)):
jobfile[i]=jobfile[i].replace('myjob',label)
file2 = open(path+'/'+'vaspjob','w')
file2.writelines(jobfile)
file2.close()
return
def writejobfile(path):
'''read from a template in maindir, and put (structure label) in job name'''
jobfile = readfile(path + 'vaspjob')
# print path.split('/'); sys.exit()
label = path.split('/')[-2]
for i in range(len(jobfile)):
jobfile[i] = jobfile[i].replace('myjob', label)
file2 = open(path + '/' + 'vaspjob', 'w')
file2.writelines(jobfile)
file2.close()
return
'''
Analyzes two struct_enum.out files: one that has the superperiodic structures removed,
and one that has kept them. Finds the extras structures in the 2nd, and renumbers them
to the end of a copy of the first.
The ordering in the files seem scrambled, so have to do a line-by-line search
'''
import sys, os, subprocess
from numpy import zeros, transpose, array, sum, float64, rint, mean
from ceroutines import readfile, writefile
maindir = '/fslhome/bch/cluster_expansion/graphene/tm_row1/enum_superperiodic'
os.chdir(maindir)
os.system('cp ../enum/struct_enum.out struct_enum_part.out')
os.system('cp struct_enum_part.out struct_enum.out')
linesfull = readfile('{}/struct_enum_full.out'.format(maindir))
linespart = readfile('{}/struct_enum_part.out'.format(maindir))
linesout = []
outfile = open('{}/struct_enum.out'.format(maindir), 'a')
superlines = []
startCol = 61 #drop first columns (chars) that have N and degeneracy, count at particular size, etc info.
for i, lfull in enumerate(linesfull[17:]):
print i
restFull = lfull[startCol:]
match = False
for ipart, lpart in enumerate(linespart[17:]):
restPart = lpart[startCol:]
