/dports/devel/py-cclib/cclib-1.7.1/test/parser/ |
H A D | testspecificparsers.py | 19 sym = ADF("dummyfile").normalisesym 26 sym = GAMESS("dummyfile").normalisesym 33 sym = GAMESSUK("dummyfile.txt").normalisesym 40 sym = Gaussian("dummyfile").normalisesym 47 sym = Jaguar("dummyfile").normalisesym 54 sym = Molcas("dummyfile").normalisesym 61 sym = Molpro("dummyfile").normalisesym 68 sym = Psi4("dummyfile").normalisesym 75 sym = Turbomole("dummyfile").normalisesym
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/dports/devel/py-cclib/cclib-1.7.1/cclib/parser/ |
H A D | adfparser.py | 35 def normalisesym(self, label): member in ADF 652 self.mosyms[0].append(self.normalisesym(info[0])) 676 self.mosyms[0].append(self.normalisesym(info[0])) 694 self.mosyms[1].append(self.normalisesym(info[0])) 1047 symm = self.normalisesym(line.split()[1]) 1113 sym1 = str(index1) + self.normalisesym(symtext) 1119 sym2 = str(index2) + self.normalisesym(symtext)
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H A D | turbomoleparser.py | 71 def normalisesym(self, label): member in Turbomole 590 syms = [self.normalisesym(sym) for sym in line.split()[1:]] 669 sym = self.normalisesym(sym) 945 start_MO_irrep = (int(parts[0]), self.normalisesym(parts[1])) 954 end_MO_irrep = (int(parts[3]), self.normalisesym(parts[4])) 1149 sym = self.normalisesym(rematch.group(2)) 1342 def normalisesym(self, label): member in OldTurbomole
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H A D | jaguarparser.py | 35 def normalisesym(self, label): member in Jaguar 359 syms = [self.normalisesym(s) for s in syms] 643 self.vibsyms.extend(list(map(self.normalisesym, line[1:])))
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H A D | daltonparser.py | 35 def normalisesym(self, label): member in DALTON 171 irreps = [self.normalisesym(irrep) for irrep in line.split()[8:][1::2]] 787 sym = self.normalisesym(cols[1]) 791 sym = self.normalisesym(self.symlabels[int(cols[0]) - 1])
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H A D | gamessukparser.py | 36 def normalisesym(self, label): member in GAMESSUK 486 mosyms.append(self.normalisesym(t[i])) 489 mosyms.append(self.normalisesym(temp)) # add twice for 'e', etc.
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H A D | mopacparser.py | 46 def normalisesym(self, label): member in MOPAC
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H A D | psi3parser.py | 32 def normalisesym(self, label): member in Psi3
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H A D | gamessparser.py | 61 def normalisesym(self, label): member in GAMESS 1085 self.mosyms[0].extend(list(map(self.normalisesym, line.split()))) 1192 self.mosyms[1].extend(list(map(self.normalisesym, line.split())))
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H A D | fchkparser.py | 76 def normalisesym(self, symlabel): member in FChk
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H A D | logfileparser.py | 392 def normalisesym(self, symlabel): member in Logfile
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H A D | gaussianparser.py | 36 def normalisesym(self, label): member in Gaussian 1139 self.mosyms[0].append(self.normalisesym(x.strip('()'))) 1166 self.mosyms[1].append(self.normalisesym(x.strip('()')))
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H A D | molcasparser.py | 35 def normalisesym(self, label): member in Molcas
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H A D | molproparser.py | 67 def normalisesym(self, label): member in Molpro
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H A D | nwchemparser.py | 36 def normalisesym(self, label): member in NWChem
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H A D | psi4parser.py | 56 def normalisesym(self, label): member in Psi4
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H A D | qchemparser.py | 36 def normalisesym(self, label): member in QChem
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H A D | orcaparser.py | 37 def normalisesym(self, label): member in ORCA
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/dports/devel/py-cclib/cclib-1.7.1/test/data/ |
H A D | testGeoOpt.py | 97 self.logfile.normalisesym("A")
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