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Make compliance.py Python 3 compatible

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This commit is contained in:
Richard Berger
2021-06-01 15:15:11 -04:00
parent 6f00e98945
commit 49536ce02c
1 changed files with 15 additions and 16 deletions
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31
examples/ELASTIC/compliance.py
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@ -1,13 +1,14 @@
#!/usr/bin/env python #!/usr/bin/env python
# This file reads in the file log.lammps generated by the script ELASTIC/in.elastic # This file reads in the file log.lammps generated by the script ELASTIC/in.elastic
# It prints out the 6x6 tensor of elastic constants Cij # It prints out the 6x6 tensor of elastic constants Cij
# followed by the 6x6 tensor of compliance constants Sij # followed by the 6x6 tensor of compliance constants Sij
# It uses the same conventions as described in: # It uses the same conventions as described in:
# Sprik, Impey and Klein PRB (1984). # Sprik, Impey and Klein PRB (1984).
# The units of Cij are whatever was used in log.lammps (usually GPa) # The units of Cij are whatever was used in log.lammps (usually GPa)
# The units of Sij are the inverse of that (usually 1/GPa) # The units of Sij are the inverse of that (usually 1/GPa)
from __future__ import print_function
from numpy import zeros from numpy import zeros
from numpy.linalg import inv from numpy.linalg import inv
@ -44,9 +45,8 @@ cindices[20] = (4,5)
# open logfile # open logfile
logfile = open("log.lammps",'r') with open("log.lammps",'r') as logfile:
txt = logfile.read()
txt = logfile.read()
# search for 21 elastic constants # search for 21 elastic constants
@ -56,7 +56,7 @@ s2 = 0
for ival in range(nvals): for ival in range(nvals):
s1 = txt.find(valstr,s2) s1 = txt.find(valstr,s2)
if (s1 == -1): if (s1 == -1):
print "Failed to find elastic constants in log file" print("Failed to find elastic constants in log file")
exit(1) exit(1)
s1 += 1 s1 += 1
s2 = txt.find("\n",s1) s2 = txt.find("\n",s1)
@ -67,18 +67,18 @@ for ival in range(nvals):
c[i1,i2] = float(words[valpos]) c[i1,i2] = float(words[valpos])
c[i2,i1] = c[i1,i2] c[i2,i1] = c[i1,i2]
print "C tensor [GPa]" print("C tensor [GPa]")
for i in range(6): for i in range(6):
for j in range(6): for j in range(6):
print "%10.8g " % c[i][j], print("%10.8g " % c[i][j], end="")
print print()
# apply factor of 2 to columns of off-diagonal elements # apply factor of 2 to columns of off-diagonal elements
for i in range(6): for i in range(6):
for j in range(3,6): for j in range(3,6):
c[i][j] *= 2.0 c[i][j] *= 2.0
s = inv(c) s = inv(c)
# apply factor of 1/2 to columns of off-diagonal elements # apply factor of 1/2 to columns of off-diagonal elements
@ -86,10 +86,9 @@ s = inv(c)
for i in range(6): for i in range(6):
for j in range(3,6): for j in range(3,6):
s[i][j] *= 0.5 s[i][j] *= 0.5
print "S tensor [1/GPa]" print("S tensor [1/GPa]")
for i in range(6): for i in range(6):
for j in range(6): for j in range(6):
print "%10.8g " % s[i][j], print("%10.8g " % s[i][j], end="")
print print()