if len(elems) != len(rwigsMinRadii):
sys.exit('Error: elems and rwigsMinRadii are not the same length!\n' \
'Check that you POSCAR and POTCAR match.')
for i in range(len(elems)):
rwigs[elems[i]] = rwigsMinRadii[i]
return rwigs
def sphereVolume(r):
return 4.0 / 3.0 * math.pi * (r**3)
crystal = readPOSCAR.readPOSCAR("POSCAR")
volume = crystal.getVolume()
print('==============================================================')
print('Volume of the crystal:', volume)
rwigs = readRWIGSFromPOTCAR("POTCAR")
print('RWIGS read from POTCAR:')
for key in rwigs:
print(' ', key, ':', rwigs[key])
atoms = crystal.getAtoms()
totalAtomVolume = 0.0
filename = "charges.txt"
with open(filename, "r") as f:
lines = f.readlines()
for line in lines:
if line.strip() == '': continue
symbol = line.split()[0]
charge = line.split()[1]
charges[symbol] = charge
for root, dirs, files in os.walk('.'):
for d in dirs:
energy = vu.getOszicarFreeEnergy(d + "/OSZICAR")
coords = '#Begin: ' + d + '\n'
# c is of type Crystal
c = rp.readPOSCAR(d + "/CONTCAR")
if c.cartesian: c.convertAtomsToFractional()
coords += 'cell\n'
coords += (str(c.getA()) + ' ')
coords += (str(c.getB()) + ' ')
coords += (str(c.getC()) + ' ')
coords += (str(c.rad2Deg(c.getAlpha())) + ' ')
coords += (str(c.rad2Deg(c.getBeta())) + ' ')
coords += (str(c.rad2Deg(c.getGamma())) + '\n')
numAtoms = c.numAtoms()
coords += ('fractional ' + str(numAtoms) + '\n')
atoms = c.atoms
filename = "charges.txt"
with open(filename, "r") as f:
lines = f.readlines()
for line in lines:
if line.strip() == '': continue
symbol = line.split()[0]
charge = line.split()[1]
charges[symbol] = charge
for root, dirs, files in os.walk('.'):
for d in dirs:
energy = vu.getOszicarFreeEnergy(d + "/OSZICAR")
coords = '#Begin: ' + d + '\n'
# c is of type Crystal
c = rp.readPOSCAR(d + "/CONTCAR")
if c.cartesian: c.convertAtomsToFractional()
coords += 'cell\n'
coords += (str(c.getA()) + ' ')
coords += (str(c.getB()) + ' ')
coords += (str(c.getC()) + ' ')
coords += (str(c.rad2Deg(c.getAlpha())) + ' ')
coords += (str(c.rad2Deg(c.getBeta())) + ' ')
coords += (str(c.rad2Deg(c.getGamma())) + '\n')
numAtoms = c.numAtoms()
coords += ('fractional ' + str(numAtoms) + '\n')
atoms = c.atoms
#!/usr/bin/env python3
# Author -- Patrick S. Avery -- 2016
import sys
import readPOSCAR
if len(sys.argv) != 2:
print("Error: Please put one argument after the executable:" + \
" the name of the POSCAR to be read")
sys.exit()
crystal = readPOSCAR.readPOSCAR(sys.argv[1])
crystal.display()
crystal.displayLatticeInfo()
crystal.displayDistances()
#!/usr/bin/env python3
from crystal import Crystal
from readPOSCAR import readPOSCAR
import sys
if len(sys.argv) != 2:
sys.exit("Usage: <script> <poscarFile>")
c = readPOSCAR(sys.argv[1])
poscar = c.writePoscar()
print(poscar)
