#Write C-C expansion
writeCCDistances(checkedList)
print 'CCdist', os.getcwd()
#Check convergence
writeConverge(checkedList)
print 'converge', os.getcwd()
#number of relaxation steps
writeSteps(checkedList)
print 'writeSteps', os.getcwd()
################# summary spreadsheet #################
#Open data files
os.chdir(dir)
file = open('elements','r')
elements = nstrip(file.readlines())
file.close()
print elements
file = open('energies','r')
energies = nstrip(file.readlines())
file.close()
file = open('distances','r')
distances = nstrip(file.readlines())
file.close()
file = open('ccdistances','r')
ccdistances = nstrip(file.readlines())
file.close()
'Rh', 'Pd', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt'
]
for elem in tableorder:
for path in checkedList:
if elem in path:
tablelist.append(path)
collate_plots(tablelist, 'dos.png', 'dos.png')
################# summary spreadsheet #################
#Open data files
os.chdir(dir)
file = open('elements', 'r')
elements = nstrip(file.readlines())
file.close()
print elements
file = open('energies', 'r')
energies = nstrip(file.readlines())
file.close()
file = open('distances', 'r')
distances = nstrip(file.readlines())
file.close()
file = open('ccdistances', 'r')
ccdistances = nstrip(file.readlines())
file.close()
#Check number of electronic steps
writeElSteps(checkedList)
#Check Vasp finish
writeFinish(checkedList)
#Check Number of electronic steps finish
writeElConverge(checkedList)
################# spreadsheet #################
#Open data files
os.chdir(dir)
outfile = open('isolated_atoms.csv', 'w')
file = open('elements', 'r')
elements = nstrip(file.readlines())
file.close()
file = open('energies', 'r')
energies = nstrip(file.readlines())
file.close()
file = open('elsteps', 'r')
elsteps = nstrip(file.readlines())
file.close()
file = open('elconverge', 'r')
elconverge = nstrip(file.readlines())
file.close()
file = open('finish', 'r')
#Check number of electronic steps
writeElSteps(checkedList)
#Check Vasp finish
writeFinish(checkedList)
#Check Number of electronic steps finish
writeElConverge(checkedList)
################# spreadsheet #################
#Open data files
os.chdir(dir)
outfile = open('isolated_atoms.csv','w')
file = open('elements','r')
elements = nstrip(file.readlines())
file.close()
file = open('energies','r')
energies = nstrip(file.readlines())
file.close()
file = open('elsteps','r')
elsteps = nstrip(file.readlines())
file.close()
file = open('elconverge','r')
elconverge = nstrip(file.readlines())
file.close()
file = open('finish','r')
