mirror of https://github.com/QMCPACK/qmcpack.git
nexus: eliminate xrange from lib
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d5c5804d12
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a2c7ba73be
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@ -1657,8 +1657,8 @@ class GaussianProcessOptimizer(DevBase):
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self.vlog('writing parameters to {0}'.format(filepath),n=3)
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nsamples,nparams = Pset.shape
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s = ''
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for i in xrange(nsamples):
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for j in xrange(nparams):
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for i in range(nsamples):
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for j in range(nparams):
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s += ' {0: 16.12f}'.format(Pset[i,j])
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#end for
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s += '\n'
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@ -241,7 +241,7 @@ class PwscfAnalyzer(SimulationAnalyzer):
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read_kpoints = False
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read_2pi_alat = False
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read_rel = False
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for i in xrange(len(lines)):
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for i in range(len(lines)):
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l = lines[i]
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if 'End of self-consistent calculation' in l:
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# Initialize each time in case a hybrid functional was used
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@ -1624,7 +1624,7 @@ class PwscfInput(SimulationInput):
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else:
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relax_directions = ones(s.pos.shape,dtype=int)
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#end if
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for i in xrange(len(s.pos)):
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for i in range(len(s.pos)):
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relax_directions[i,0] = int(not frozen[i,0] and relax_directions[i,0])
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relax_directions[i,1] = int(not frozen[i,1] and relax_directions[i,1])
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relax_directions[i,2] = int(not frozen[i,2] and relax_directions[i,2])
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@ -1715,7 +1715,7 @@ class PwscfInput(SimulationInput):
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else:
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relax_directions = ones(s.pos.shape,dtype=int)
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#end if
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for i in xrange(len(s.pos)):
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for i in range(len(s.pos)):
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relax_directions[i,0] = int(not frozen[i,0] and relax_directions[i,0])
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relax_directions[i,1] = int(not frozen[i,1] and relax_directions[i,1])
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relax_directions[i,2] = int(not frozen[i,2] and relax_directions[i,2])
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@ -186,7 +186,7 @@ def write_array(arr,same=equality,render=str,max_repeat=3):
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if count>max_repeat:
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s += '{0}*{1} '.format(count,render(value))
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else:
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for i in xrange(count):
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for i in range(count):
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s += render(value)+' '
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#end for
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#end if
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@ -257,7 +257,7 @@ def assign_bool_array(a):
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def vasp_to_nexus_elem(elem,elem_count):
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syselem=[]
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for x,count in zip(elem,elem_count):
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syselem+=[x for i in xrange(0,count)]
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syselem+=[x for i in range(0,count)]
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#end for
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return array(syselem)
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#end def vasp_to_nexus_elem
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@ -543,7 +543,7 @@ class VFormattedFile(VFile):
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def join(self,lines,first_line,last_line):
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joined = ''
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for iline in xrange(first_line,last_line):
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for iline in range(first_line,last_line):
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joined += lines[iline]+' '
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#end for
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joined += lines[last_line]
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@ -797,7 +797,7 @@ class Kpoints(VFormattedFile):
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tokens = lines[tetline+1].split()
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ntets = int(tokens[0])
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tet_volume = float(tokens[1])
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for n in xrange(ntets):
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for n in range(ntets):
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tokens = lines[tetline+2+n].split()
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self.tetrahedra.append(
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obj(volume = tet_volume,
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@ -842,7 +842,7 @@ class Kpoints(VFormattedFile):
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text+='bandstructure\n {0}\nline-mode\n'.format(self.kinsert)
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text+='{0}\n'.format(self.coord)
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npoints = len(self.kendpoints)
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for n in xrange(npoints):
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for n in range(npoints):
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text+=' {0:18.14f} {1:18.14f} {2:18.14f} 1\n'.format(*self.kendpoints[n])
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if n!=npoints-1 and n%2==1:
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text+='\n'
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@ -851,7 +851,7 @@ class Kpoints(VFormattedFile):
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elif self.mode=='explicit':
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text+='explicit kpoints\n {0}\n'.format(len(self.kpoints))
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text+='{0}\n'.format(self.coord)
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for n in xrange(len(self.kpoints)):
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for n in range(len(self.kpoints)):
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kp = self.kpoints[n]
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kw = self.kweights[n]
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text+=' {0:18.14f} {1:18.14f} {2:18.14f} {3:12.8f}\n'.format(kp[0],kp[1],kp[2],kw)
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@ -861,7 +861,7 @@ class Kpoints(VFormattedFile):
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tets = self.tetrahedra
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text+='tetrahedra\n'
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text+=' {0} {1}'.format(ntets,tets[0].volume)
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for n in xrange(ntets):
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for n in range(ntets):
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t = tets[n]
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d = t.degeneracy
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c = t.corners
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@ -1075,7 +1075,7 @@ class Poscar(VFormattedFile):
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#end for
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else:
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bm = self.bool_map
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for i in xrange(len(self.pos)):
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for i in range(len(self.pos)):
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p = self.pos[i]
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d = self.dynamic[i]
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text += ' {0:18.14f} {1:18.14f} {2:18.14f} {3} {4} {5}\n'.format(p[0],p[1],p[2],bm[d[0]],bm[d[1]],bm[d[2]])
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@ -1138,7 +1138,7 @@ class NebPoscars(Vobj):
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def write(self,filepath):
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path = self.get_path(filepath)
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for n in xrange(len(self)):
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for n in range(len(self)):
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neb_path = os.path.join(path,str(n).zfill(2))
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if not os.path.exists(neb_path):
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os.mkdir(neb_path)
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@ -1523,7 +1523,7 @@ class VaspInput(SimulationInput,Vobj):
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# create a poscar for each structure and include in input file
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neb_poscars = NebPoscars()
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for n in xrange(len(neb_structures)):
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for n in range(len(neb_structures)):
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neb_poscars[n] = generate_poscar(neb_structures[n])
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#end for
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self.poscar = neb_poscars
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