Quick python2 -> python3 conversion for a pair of tutorial scripts, until
the next upstream release.
Index: votca/votca-xtp/tutorials/GROMACS/KMC_Methane/change_energy.py
===================================================================
--- votca-xtp/tutorials/GROMACS/KMC_Methane/change_energy.py
+++ votca-xtp/tutorials/GROMACS/KMC_Methane/change_energy.py
@@ -1,4 +1,4 @@
-#!/usr/bin/python
+#!/usr/bin/python3
import lxml.etree as lxml
import argparse as ap
@@ -17,4 +17,4 @@ for entry in root.iter('job'):
estat=region.find("E_static").text
output.find("E_tot").text=estat
-print(lxml.tostring(root, pretty_print=True))
+print((lxml.tostring(root, pretty_print=True)))
Index: votca/votca-xtp/tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py
===================================================================
--- votca-xtp/tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py
+++ votca-xtp/tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python3
import matplotlib as mpl
from mpl_toolkits.mplot3d import Axes3D
from mpl_toolkits.mplot3d import proj3d
@@ -23,7 +23,7 @@ class carrier(object):
def __init__(self):
carrier.numberofobjects+=1
self.id=carrier.numberofobjects
- print("Charge {} has been added".format(self.id))
+ print(("Charge {} has been added".format(self.id)))
self.t=[]
self.x=[]
self.y=[]
@@ -54,8 +54,8 @@ class carrier(object):
self.color=color
def info(self):
- print("Carrier No. ",self.id)
- print(self.array())
+ print(("Carrier No. ",self.id))
+ print((self.array()))
class carriercollection(object):
@@ -92,7 +92,7 @@ class carriercollection(object):
self.xinterval=1.2*np.array([np.min(boxsizes[:,0]),np.max(boxsizes[:,1])])
self.yinterval=1.2*np.array([np.min(boxsizes[:,2]),np.max(boxsizes[:,3])])
self.zinterval=1.2*np.array([np.min(boxsizes[:,4]),np.max(boxsizes[:,5])])
- print(self.xinterval,self.yinterval,self.zinterval)
+ print((self.xinterval,self.yinterval,self.zinterval))
def mergeonto(self,other):
self.listofcarriers=self.listofcarriers+other.listofcarriers
@@ -107,14 +107,14 @@ class carriercollection(object):
def readinfile(self, infile):
with open (infile, "rb") as csvfile:
- print("Opening file {}".format(infile))
+ print(("Opening file {}".format(infile)))
reader = csv.reader(csvfile, dialect="excel-tab")
for row in reader:
if reader.line_num>self.steps and self.steps!=False:
break
if "time" in row[0]:
if "charges" in ''.join(row):
- print(''.join(row))
+ print((''.join(row)))
m=re.search('\( ([0-9].?) charges \)',''.join(row))
noofcharges=int(m.group(1))
else:
@@ -128,7 +128,7 @@ class carriercollection(object):
for carrier in self.listofcarriers:
carrier.array()
- print("Found {} charges in file.".format(noofcharges))
+ print(("Found {} charges in file.".format(noofcharges)))
def plottimestep(self,time,step):
@@ -162,13 +162,13 @@ class carriercollection(object):
if os.path.isdir(self.foldername+str(i)) and (os.path.isdir(self.foldername+str(i-1)) or (os.path.isdir(self.foldername) and i==1)):
os.rename(self.foldername+str(i),self.foldername+str(i+1))
- print("backing up folder {} to {}".format(self.foldername+str(i),self.foldername+str(i+1)))
+ print(("backing up folder {} to {}".format(self.foldername+str(i),self.foldername+str(i+1))))
if os.path.isdir(self.foldername) and i==0:
os.rename(self.foldername,self.foldername+str(i+1))
- print("backing up folder {} to {}".format(self.foldername,self.foldername+str(i+1)))
+ print(("backing up folder {} to {}".format(self.foldername,self.foldername+str(i+1))))
if i==0:
os.mkdir(self.foldername)
- print("creating folder {}".format(self.foldername))
+ print(("creating folder {}".format(self.foldername)))
elif i>0:
self.createfolder(i-1)
else:
@@ -182,9 +182,9 @@ class carriercollection(object):
os.chdir(self.foldername)
tmin=self.tmin()
print(tmin)
- steps=range(int(length*framerate)+1)
+ steps=list(range(int(length*framerate)+1))
for step in steps:
- print("evaluating frame {} of {}.".format(step,length*framerate))
+ print(("evaluating frame {} of {}.".format(step,length*framerate)))
time=step*tmin/(length*framerate)
self.plottimestep(time,step)
command='ffmpeg -i frame_%04d.png {}'.format(filename)