diff --git a/resultsFile/Modules/__init__.py b/resultsFile/Modules/__init__.py index 4baa72e..8ff6bee 100755 --- a/resultsFile/Modules/__init__.py +++ b/resultsFile/Modules/__init__.py @@ -41,9 +41,9 @@ if "q5CostFile" in all: for mod in all: try: - exec 'from '+mod+' import *' + exec('from '+mod+' import *') except: - print "Error importing module", mod + print("Error importing module", mod) pass diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py index 6681802..9258216 100755 --- a/resultsFile/Modules/gamessFile.py +++ b/resultsFile/Modules/gamessFile.py @@ -26,7 +26,7 @@ -import include +from . import include eval(include.code) import struct @@ -54,13 +54,13 @@ class gamessFile(resultsFile): local_vars = list(local_vars) defined_vars = list(gamessFile_defined_vars) - exec get_data('date',"EXECUTION OF GAMESS BEGUN",'4:') in locals() - exec get_data('machine',"Files used on the master node",'6:7') in locals() - exec get_data('version',"GAMESS VERSION",'4:8') in locals() - exec get_data('num_proc',"MEMDDI DISTRIBUTED OVER",'3:4',"int") in locals() - exec get_data('num_elec',"NUMBER OF ELECTRONS", '4:5',"int") in locals() - exec get_data('charge',"CHARGE OF MOLECULE", '4:5',"float") in locals() - exec get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float") in locals() + exec(get_data('date',"EXECUTION OF GAMESS BEGUN",'4:'), locals()) + exec(get_data('machine',"Files used on the master node",'6:7'), locals()) + exec(get_data('version',"GAMESS VERSION",'4:8'), locals()) + exec(get_data('num_proc',"MEMDDI DISTRIBUTED OVER",'3:4',"int"), locals()) + exec(get_data('num_elec',"NUMBER OF ELECTRONS", '4:5',"int"), locals()) + exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals()) + exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals()) def get_multiplicity(self): if self._multiplicity is None: @@ -272,7 +272,7 @@ class gamessFile(resultsFile): tokens = line.split()[0::2] values = line.split()[1::2] if len(tokens) != len(values): - print "error: ",line + print("error: ",line) sys.exit(0) except IndexError: pass @@ -407,7 +407,7 @@ class gamessFile(resultsFile): buffer = self.text[pos].split() label = buffer[1] assert label == i.name - f = map(float,buffer[2:]) + f = list(map(float,buffer[2:])) self._gradient_energy.append(f) pos +=1 except IndexError: @@ -698,7 +698,7 @@ class gamessFile(resultsFile): "xxxxyz", "xyyyyz", "xyzzzz", "xxxyyy", "xxxzzz", \ "yyyzzz", "xxxyyz", "xxxyzz", "xxyyyz", "xyyyzz", \ "xxyzzz", "xyyzzz" ] - map(normalize_basis_name,mylist) + list(map(normalize_basis_name,mylist)) for i in mylist[:-1]: basis[k][0] = i basis.insert(k,list(basis[k])) @@ -1451,17 +1451,17 @@ class gamessFile(resultsFile): for i, j in local_vars: if i not in defined_vars: - exec build_get_funcs(i) in locals() - exec build_property(i,j) in locals() + exec(build_get_funcs(i), locals()) + exec(build_property(i,j), locals()) del to_remove, i, j atom_to_ao_range = property(fget=get_atom_to_ao_range) for i in "two_e_int_mo_filename two_e_int_ao_filename".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) class two_e_int_array(object): @@ -1499,7 +1499,7 @@ def set_%(i)s(self,value): self._%(i)s = value Nint = rec.pop(0) while (index >= Nint): index -= Nint - rec = self._file.next() + rec = next(self._file) Nint = rec.pop(0) rec_i = rec[:4*Nint] @@ -1524,29 +1524,29 @@ def set_%(i)s(self,value): self._%(i)s = value def gamess_write_contrl(res,file, runtyp="ENERGY",guess="HUCKEL", exetyp="RUN",scftyp=None,moread=False,NoSym=False,units="BOHR"): - print >>file, " $CONTRL" - print >>file, " EXETYP=",exetyp - print >>file, " COORD= UNIQUE", " UNITS=",units - print >>file, " RUNTYP=", runtyp + print(" $CONTRL", file=file) + print(" EXETYP=",exetyp, file=file) + print(" COORD= UNIQUE", " UNITS=",units, file=file) + print(" RUNTYP=", runtyp, file=file) if NoSym: - print >>file, " NOSYM=1" + print(" NOSYM=1", file=file) if scftyp is None: if res.num_alpha == res.num_beta: scftyp="RHF" else: scftyp="ROHF" - print >>file, " SCFTYP=", scftyp - print >>file, " MULT=", res.multiplicity - print >>file, " ICHARG=",str(int(res.charge)) - print >>file, " $END" - print >>file, "" - print >>file, " $GUESS" + print(" SCFTYP=", scftyp, file=file) + print(" MULT=", res.multiplicity, file=file) + print(" ICHARG=",str(int(res.charge)), file=file) + print(" $END", file=file) + print("", file=file) + print(" $GUESS", file=file) if moread: - print >>file, " GUESS=MOREAD" - print >>file, " NORB=",len(res.mo_sets[res.mo_types[-1]]) + print(" GUESS=MOREAD", file=file) + print(" NORB=",len(res.mo_sets[res.mo_types[-1]]), file=file) else: - print >>file, " GUESS=HUCKEL" - print >>file, " $END" + print(" GUESS=HUCKEL", file=file) + print(" $END", file=file) def gamess_write_vec(res, file): @@ -1556,8 +1556,8 @@ def gamess_write_vec(res, file): # motypelist = [motype] # for motype in motypelist: motype = res.mo_types[-1] - print >>file, motype, "MOs" - print >>file, " $VEC" + print(motype, "MOs", file=file) + print(" $VEC", file=file) moset = res.mo_sets[motype] moindex = res.closed_mos + res.active_mos + \ res.virtual_mos @@ -1578,13 +1578,13 @@ def gamess_write_vec(res, file): fields.append ( "%15.8E"%v.pop(0) ) except IndexError: pass - print >>file, ''.join(fields) + print(''.join(fields), file=file) line += 1 - print >>file, " $END" + print(" $END", file=file) def gamess_write_data(res, file): - print >>file, " $DATA" - print >>file, res.title + print(" $DATA", file=file) + print(res.title, file=file) try: point_group = res.point_group N = point_group[1] @@ -1594,10 +1594,10 @@ def gamess_write_data(res, file): except TypeError: point_group = 'C1' N = '1' - print >>file, point_group + print(point_group, file=file) for at in res.geometry: - print >>file, "%10s %3.1f %15.8f %15.8f %15.8f" % tuple( \ - [at.name.ljust(10), at.charge]+list(at.coord) ) + print("%10s %3.1f %15.8f %15.8f %15.8f" % tuple( \ + [at.name.ljust(10), at.charge]+list(at.coord) ), file=file) for contr in at.basis: sym = contr.sym if sym == 's' : @@ -1632,13 +1632,13 @@ def gamess_write_data(res, file): else: doPrint = False if doPrint: - print >>file, "%4s%8d"%(sym, len(contr.prim)) + print("%4s%8d"%(sym, len(contr.prim)), file=file) for i, p in enumerate(contr.prim): if not isinstance(p,gaussian): raise TypeError("Basis function is not a gaussian") - print >>file, "%6d%26.10f%12.8f"%(i+1,p.expo,contr.coef[i]) - print >>file, "" - print >>file, " $END" + print("%6d%26.10f%12.8f"%(i+1,p.expo,contr.coef[i]), file=file) + print("", file=file) + print(" $END", file=file) def gamess_write_integrals(res,file): filename = file.name.replace('.inp','.moints') diff --git a/resultsFile/Modules/gaussianFile.py b/resultsFile/Modules/gaussianFile.py index b81411f..8e19633 100755 --- a/resultsFile/Modules/gaussianFile.py +++ b/resultsFile/Modules/gaussianFile.py @@ -26,7 +26,7 @@ -import include +from . import include eval(include.code) import struct @@ -343,7 +343,7 @@ class gaussianFile(resultsFile): if self._basis is None: gfprint=False gfinput=False - buffer = map(lambda x: x.lower(),self.options[1][0].split()) + buffer = [x.lower() for x in self.options[1][0].split()] if 'gfprint' in buffer: gfprint=True elif 'gfinput' in buffer: gfinput=True @@ -409,7 +409,7 @@ class gaussianFile(resultsFile): if line[0].startswith('==============='): pos = end else: - print "GFPRINT should be present in the gaussian keywords." + print("GFPRINT should be present in the gaussian keywords.") return None Nmax = basis_read[len(basis_read)-1][0] basis = [None for i in range(Nmax)] @@ -473,7 +473,7 @@ class gaussianFile(resultsFile): mylist = [ "G0", "G1+", "G1-", "G2+", "G2-", "G3+", "G3-", "H4+", "H4-", "H5+", "H5-", "I6+", "I6-" ] - mylist = map(normalize_basis_name,mylist) + mylist = list(map(normalize_basis_name,mylist)) for i in mylist[:-1]: basis[k][0] = i basis.insert(k,list(basis[k])) @@ -904,8 +904,8 @@ class gaussianFile(resultsFile): for i, j in local_vars: if i not in defined_vars: - exec build_get_funcs(i) in locals() - exec build_property(i,j) in locals() + exec(build_get_funcs(i), locals()) + exec(build_property(i,j), locals()) del to_remove, i, j @@ -944,7 +944,7 @@ class gaussianFile(resultsFile): Nint = rec.pop(0) while (index >= Nint): index -= Nint - rec = self._file.next() + rec = next(self._file) Nint = rec.pop(0) rec_i = rec[:4*Nint] @@ -969,7 +969,7 @@ class gaussianFile(resultsFile): def write_vec(res, file): for motype in res.mo_types: - print >>file, " $VEC" + print(" $VEC", file=file) moset = res.mo_sets[motype] for idx,mo in enumerate(moset): v = list(mo.vector) @@ -984,24 +984,24 @@ def write_vec(res, file): fields.append ( linum ) for n in range(5): fields.append ( "%15.8E"%v.pop(0) ) - print >>file, ''.join(fields) + print(''.join(fields), file=file) line += 1 - print >>file, " $END" + print(" $END", file=file) def write_data(res, file): - print >>file, " $DATA" - print >>file, res.title + print(" $DATA", file=file) + print(res.title, file=file) point_group = res.point_group N = point_group[1] if N != '1': point_group = point_group[0]+'N'+point_group[2:] point_group += ' '+N - print >>file, point_group + print(point_group, file=file) if N != '1': - print >>file, "" + print("", file=file) for at in res.geometry: - print >>file, "%10s %3.1f %15.8f %15.8f %15.8f" % tuple( \ - [at.name.ljust(10), at.charge]+list(at.coord) ) + print("%10s %3.1f %15.8f %15.8f %15.8f" % tuple( \ + [at.name.ljust(10), at.charge]+list(at.coord) ), file=file) for contr in at.basis: sym = contr.sym if sym == 's' : @@ -1024,13 +1024,13 @@ def write_data(res, file): else: doPrint = False if doPrint: - print >>file, "%4s%8d"%(sym, len(contr.prim)) + print("%4s%8d"%(sym, len(contr.prim)), file=file) for i, p in enumerate(contr.prim): if not isinstance(p,gaussian): raise TypeError("Basis function is not a gaussian") - print >>file, "%6d%26.10f%12.8f"%(i+1,p.expo,contr.coef[i]) - print >>file, "" - print >>file, " $END" + print("%6d%26.10f%12.8f"%(i+1,p.expo,contr.coef[i]), file=file) + print("", file=file) + print(" $END", file=file) diff --git a/resultsFile/Modules/molproFile.py b/resultsFile/Modules/molproFile.py index 25cb67f..142e663 100755 --- a/resultsFile/Modules/molproFile.py +++ b/resultsFile/Modules/molproFile.py @@ -26,7 +26,7 @@ -import include +from . import include eval(include.code) import struct @@ -54,10 +54,10 @@ class molproFile(resultsFile): local_vars = list(local_vars) defined_vars = list(molproFile_defined_vars) - exec get_data('date',"DATE: ",'-3:-2') in locals() - exec get_data('point_group',"Point group",'2:') in locals() - exec get_data('version'," Version",'1:2') in locals() - exec get_data('nuclear_energy',"NUCLEAR REPULSION ENERGY", '3:4',"float") in locals() + exec(get_data('date',"DATE: ",'-3:-2'), locals()) + exec(get_data('point_group',"Point group",'2:'), locals()) + exec(get_data('version'," Version",'1:2'), locals()) + exec(get_data('nuclear_energy',"NUCLEAR REPULSION ENERGY", '3:4',"float"), locals()) def get_num_elec(self): if self._num_elec is None: @@ -181,7 +181,7 @@ class molproFile(resultsFile): program = regexp.findall(line) if program != []: if program[0] in methods_with_orbitals: - while program[0] in occ.keys(): + while program[0] in list(occ.keys()): program[0] += 'x' occ[program[0]] = [] progFound=True @@ -483,10 +483,10 @@ class molproFile(resultsFile): file = open('basis.molpro','w') molpro_write_input(self,file) file.close() - print >>sys.stderr, """ + print(""" Warning: there is a bug in the molpro output. Run the 'basis.molpro' input file with molpro to generate a correct output for the basis set. -""" +""", file=sys.stderr) return self._basis def get_mo_types(self): @@ -584,7 +584,7 @@ input file with molpro to generate a correct output for the basis set. v.sym = self.symmetries[ int(buffer[0].split('.')[1])-1 ][0] v.eigenvalue = float(buffer[2]) if v.eigenvalue == 999999.9999: - print "Warning line", iline+1, ": '**********' in orbital eigenvalues" + print("Warning line", iline+1, ": '**********' in orbital eigenvalues") for l,s in enumerate(self.num_orb_sym): if l < symcount-1 : bf += s[0] @@ -604,7 +604,7 @@ input file with molpro to generate a correct output for the basis set. try: x2 = k*float(x) except ValueError: - print "Error line", iline+1, ": orbital coefficients" + print("Error line", iline+1, ": orbital coefficients") sys.exit(1) v.vector.append(x2) bf+=1 @@ -708,7 +708,7 @@ input file with molpro to generate a correct output for the basis set. ncoreold=0 nactold=0 mo2="" - for ((ncore,nact),next) in zip(zip(ncore0,nact0),next0): + for ((ncore,nact),next) in zip(list(zip(ncore0,nact0)),next0): for i in range(ncore): tempcsf_a.append(ncoreold+i) tempcsf_b.append(ncoreold+i) @@ -748,7 +748,7 @@ input file with molpro to generate a correct output for the basis set. def get_closed_mos(self): if self._closed_mos is None: result = [] - occ = filter(lambda x: x>0., self.occ_num[self.determinants_mo_type]) + occ = [x for x in self.occ_num[self.determinants_mo_type] if x>0.] maxmo = len(occ) for orb in range(maxmo): present = True @@ -765,7 +765,7 @@ input file with molpro to generate a correct output for the basis set. def get_virtual_mos(self): if self._virtual_mos is None: result = [] - occ = filter(lambda x: x>0., self.occ_num[self.determinants_mo_type]) + occ = [x for x in self.occ_num[self.determinants_mo_type] if x>0.] maxmo = len(self.mo_sets[self.determinants_mo_type]) for orb in range(maxmo): present = False @@ -821,7 +821,7 @@ input file with molpro to generate a correct output for the basis set. # Properties # ---------- - exec build_property("num_orb_sym","Number of SALCAO/sym") in locals() + exec(build_property("num_orb_sym","Number of SALCAO/sym"), locals()) to_remove = [] for i, j in local_vars: if i in resultsFile_defined_vars: @@ -831,8 +831,8 @@ input file with molpro to generate a correct output for the basis set. for i, j in local_vars: if i not in defined_vars: - exec build_get_funcs(i) in locals() - exec build_property(i,j) in locals() + exec(build_get_funcs(i), locals()) + exec(build_property(i,j), locals()) del to_remove, i, j # Output Routines @@ -840,9 +840,9 @@ input file with molpro to generate a correct output for the basis set. def molpro_write_input(res,file): - print >>file, " ***,", res.title + print(" ***,", res.title, file=file) geom = res.geometry - print >>file, """ + print(""" print,basis; print,orbitals; gprint,civector; @@ -850,17 +850,17 @@ def molpro_write_input(res,file): geomtyp=xyz geometry={ - """, len(geom) - print >>file, res.title + """, len(geom), file=file) + print(res.title, file=file) i=1 for at in geom: coord = [] for x in at.coord: coord.append(x*a0) - print >>file, "%10s %15.8f %15.8f %15.8f" % tuple( \ - [(at.name+str(i)).ljust(10) ]+coord ) + print("%10s %15.8f %15.8f %15.8f" % tuple( \ + [(at.name+str(i)).ljust(10) ]+coord ), file=file) i+=1 - print >>file, "}\n" - print >>file, "basis={" + print("}\n", file=file) + print("basis={", file=file) lines = [] for idx,at in enumerate(geom): # Find atom @@ -925,11 +925,11 @@ def molpro_write_input(res,file): if line not in lines: lines.append(line) for line in lines: - print >>file, line - print >>file, "}\n", + print(line, file=file) + print("}\n", end=' ', file=file) - print >>file, "rhf;" - print >>file, "---" + print("rhf;", file=file) + print("---", file=file) fileTypes.append(molproFile) diff --git a/resultsFile/Modules/wfnFile.py b/resultsFile/Modules/wfnFile.py index 934876f..2b1b279 100755 --- a/resultsFile/Modules/wfnFile.py +++ b/resultsFile/Modules/wfnFile.py @@ -26,7 +26,7 @@ -import include +from . import include eval(include.code) import struct @@ -336,8 +336,8 @@ class wfnFile(resultsFile): for i, j in local_vars: if i not in defined_vars: - exec build_get_funcs(i) in locals() - exec build_property(i,j) in locals() + exec(build_get_funcs(i), locals()) + exec(build_property(i,j), locals()) del to_remove, i, j @@ -381,9 +381,9 @@ basis_correspond['f+2'] = 16 basis_correspond['f+3'] = 17 def wfn_write(res,file,MO_type=None): - print >>file, " "+res.title.strip() - print >>file, "GAUSSIAN %14d MOL ORBITALS %6d PRIMITIVES %8d NUCLEI" \ - %(len(res.closed_mos+res.active_mos), len(res.uncontracted_basis), len(res.geometry)), + print(" "+res.title.strip(), file=file) + print("GAUSSIAN %14d MOL ORBITALS %6d PRIMITIVES %8d NUCLEI" \ + %(len(res.closed_mos+res.active_mos), len(res.uncontracted_basis), len(res.geometry)), end=' ', file=file) # write geom geom = res.geometry @@ -394,8 +394,8 @@ def wfn_write(res,file,MO_type=None): name = atom.name for d in string.digits: name = name.replace(d,'') - print >>file, "\n%3s %4d (CENTRE%3d) %12.8f%12.8f%12.8f CHARGE = %4.1f" \ - %(name, i+1, i+1, atom.coord[0]*f, atom.coord[1]*f, atom.coord[2]*f, atom.charge), + print("\n%3s %4d (CENTRE%3d) %12.8f%12.8f%12.8f CHARGE = %4.1f" \ + %(name, i+1, i+1, atom.coord[0]*f, atom.coord[1]*f, atom.coord[2]*f, atom.charge), end=' ', file=file) # write basis basis = res.uncontracted_basis @@ -415,23 +415,23 @@ def wfn_write(res,file,MO_type=None): k=0 for c in center: if k%20 == 0: - print "\nCENTRE ASSIGNMENTS ", - print "%2d"%(c), + print("\nCENTRE ASSIGNMENTS ", end=' ') + print("%2d"%(c), end=' ') k+=1 k=0 for t in type: if k%20 == 0: - print "\nTYPE ASSIGNMENTS ", - print "%2d"%(t), + print("\nTYPE ASSIGNMENTS ", end=' ') + print("%2d"%(t), end=' ') k+=1 k=0 for e in expo: if k%5 == 0: - print "\nEXPONENTS ", - print ("%13.7e"%(e)).replace('e','D'), + print("\nEXPONENTS ", end=' ') + print(("%13.7e"%(e)).replace('e','D'), end=' ') k+=1 - print '\n', + print('\n', end=' ') # MOs if MO_type is None: @@ -439,7 +439,7 @@ def wfn_write(res,file,MO_type=None): try: allMOs = res.uncontracted_mo_sets[MO_type] except KeyError: - print "MO type not present in "+res.filename + print("MO type not present in "+res.filename) return mos = [] occ = res.occ_num[MO_type] @@ -449,22 +449,22 @@ def wfn_write(res,file,MO_type=None): for i,orb2 in enumerate(mos): if occ[orb2[2]] > 0.: orb = orb2[1] - print "MO %4d MO 0.0 OCC NO = %9.7f ORB. ENERGY =%12.6f" \ - %(i+1, occ[orb2[2]], orb.eigenvalue), + print("MO %4d MO 0.0 OCC NO = %9.7f ORB. ENERGY =%12.6f" \ + %(i+1, occ[orb2[2]], orb.eigenvalue), end=' ') k=0 for c in orb.vector: if k%5 == 0: - print "\n", - print "%15.8e"%(c), + print("\n", end=' ') + print("%15.8e"%(c), end=' ') k+=1 - print "\n", - print "END DATA" + print("\n", end=' ') + print("END DATA") idx = res.mo_types.index(MO_type) try: - print " THE HF ENERGY =%20.12f THE VIRIAL(-V/T)="%(res.energies[idx]), - print "%12.8f"%(res.virials[idx]) + print(" THE HF ENERGY =%20.12f THE VIRIAL(-V/T)="%(res.energies[idx]), end=' ') + print("%12.8f"%(res.virials[idx])) except TypeError: - print " THE HF ENERGY =%20.12f THE VIRIAL(-V/T)=%12.8f"%(0.,0.) + print(" THE HF ENERGY =%20.12f THE VIRIAL(-V/T)=%12.8f"%(0.,0.)) @@ -472,7 +472,7 @@ def wfn_write(res,file,MO_type=None): def write_wfnFile(file,out=sys.stdout): - if "basis" in file.mo_sets.keys() : + if "basis" in list(file.mo_sets.keys()) : MoType = "basis" else: MoType = None diff --git a/resultsFile/Modules/xmvbFile.py b/resultsFile/Modules/xmvbFile.py index 569231b..618b868 100755 --- a/resultsFile/Modules/xmvbFile.py +++ b/resultsFile/Modules/xmvbFile.py @@ -26,7 +26,7 @@ -import include +from . import include eval(include.code) import struct @@ -316,7 +316,7 @@ class xmvbFile(resultsFile): if len(bf) > 0: basis_read.append( [index,sym,bf,iatom] ) else: - print "GFPRINT should be present in the gaussian keywords." + print("GFPRINT should be present in the gaussian keywords.") return None Nmax = basis_read[len(basis_read)-1][0] basis = [None for i in range(Nmax)] @@ -373,7 +373,7 @@ class xmvbFile(resultsFile): # "XXXXYZ", "YYYYXZ", "ZZZZXY", "XXXYYY", "XXXZZZ", \ # "YYYZZZ", "XXXYYZ", "XXXZZY", "YYYXXZ", "YYYZZX", \ # "ZZZXXY", "ZZZYYX" ] - mylist = map(normalize_basis_name,mylist) + mylist = list(map(normalize_basis_name,mylist)) for i in mylist[:-1]: basis[k][0] = i basis.insert(k,list(basis[k])) @@ -718,8 +718,8 @@ class xmvbFile(resultsFile): for i, j in local_vars: if i not in defined_vars: - exec build_get_funcs(i) in locals() - exec build_property(i,j) in locals() + exec(build_get_funcs(i), locals()) + exec(build_property(i,j), locals()) del to_remove, i, j diff --git a/resultsFile/__init__.py b/resultsFile/__init__.py index 815e7a8..2d85459 100755 --- a/resultsFile/__init__.py +++ b/resultsFile/__init__.py @@ -36,9 +36,9 @@ all = [ "resultsFile", "getFile", "lib", "Modules" ] for mod in all: try: - exec 'from '+mod+' import *' + exec('from '+mod+' import *') except: - print "Error importing module", mod + print("Error importing module", mod) pass diff --git a/resultsFile/getFile.py b/resultsFile/getFile.py index a21384b..4c3b52e 100755 --- a/resultsFile/getFile.py +++ b/resultsFile/getFile.py @@ -26,7 +26,7 @@ -from resultsFile import * +from .resultsFile import * import sys # Find fileType @@ -44,7 +44,7 @@ def getFile(name): pass if fileType is None: - print "File type not recognized." + print("File type not recognized.") sys.exit(1) return file diff --git a/resultsFile/lib/__init__.py b/resultsFile/lib/__init__.py index ec6d1ec..8ff1a6a 100755 --- a/resultsFile/lib/__init__.py +++ b/resultsFile/lib/__init__.py @@ -38,9 +38,9 @@ all = [ i[:-3] for i in os.listdir(wd) if i.endswith(".py") ] for mod in all: try: - exec 'from '+mod+' import *' + exec('from '+mod+' import *') except: - print "Error importing module", mod + print("Error importing module", mod) pass diff --git a/resultsFile/lib/atom.py b/resultsFile/lib/atom.py index d99037f..c221f58 100755 --- a/resultsFile/lib/atom.py +++ b/resultsFile/lib/atom.py @@ -26,7 +26,7 @@ -from library import * +from .library import * from math import * class atom(object): @@ -62,10 +62,10 @@ class atom(object): return 0 for i in "name charge coord basis".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) class atomDataElement(object): @@ -213,5 +213,5 @@ for line in atomDataText.splitlines(): if __name__ == '__main__': for s in atomData: - print s + print(s) diff --git a/resultsFile/lib/basis.py b/resultsFile/lib/basis.py index 20a0c55..c5cb998 100755 --- a/resultsFile/lib/basis.py +++ b/resultsFile/lib/basis.py @@ -27,7 +27,7 @@ #import pdb -from library import * +from .library import * from math import * import sys @@ -97,10 +97,10 @@ class primitive(object): norm = property (get_norm,None,doc="Sqrt( Integral f^2(R) dR ).") for i in "center expo sym".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) #----------------------- @@ -132,7 +132,7 @@ def binom(n,m): def rintgauss(n): def ddfact2(n): - if n%2 == 0: print 'error in ddfact2' + if n%2 == 0: print('error in ddfact2') res=1. for i in range(1,n+1,2): res*=float(i) @@ -228,7 +228,7 @@ def xyz_from_lm(l,m): absm = abs(m) nb2 = absm nb1 = (l-absm)/2 - clmt = [ (-0.25)**t * binom(l,t) * binom(l-t,absm+t) for t in xrange(nb1+1) ] + clmt = [ (-0.25)**t * binom(l,t) * binom(l-t,absm+t) for t in range(nb1+1) ] mod_absm_2 = absm % 2 if m>=0: nb2_start = mod_absm_2 @@ -241,8 +241,8 @@ def xyz_from_lm(l,m): for n1 in range(nb2_start,nb2+1,2): k = (absm-n1)/2 factor = (-1.)**k * binom(absm,n1) * norm - for t in xrange(nb1+1): - for n2 in xrange(t+1): + for t in range(nb1+1): + for n2 in range(t+1): coe = clmt[t] * factor * binom(t,n2) ipw = ( n1+2*n2 , absm-n1+2*(t-n2), l-2*t-absm ) done = False @@ -402,10 +402,10 @@ class contraction(object): for i in "center prim sym coef".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) norm = property (get_norm,None,doc="Sqrt( Integral f^2(R) dR ).") @@ -425,9 +425,9 @@ except ImportError: if __name__ == '__main__': for l in range(6): - print '---' + print('---') for m in range(-l,l+1): - print "%3d %3d :"%(l,m), xyz_from_lm(l,m) + print("%3d %3d :"%(l,m), xyz_from_lm(l,m)) sys.exit(0) if __name__ == '__main__': @@ -441,13 +441,13 @@ if __name__ == '__main__': b.center = [0.,0.,0.] x = spheToCart(a) y = spheToCart(a) - print x + print(x) sys.exit(0) - print GoverlapCart(a,b) - print GoverlapCartNorm2(a,b) - print '' + print(GoverlapCart(a,b)) + print(GoverlapCartNorm2(a,b)) + print('') for i in range(0,10): - print rintgauss(i) + print(rintgauss(i)) sys.exit(0) c = gaussian() c.sym = 's' @@ -458,7 +458,7 @@ if __name__ == '__main__': d.append(0.190362765893, b) d.append(0.852162022245, c) d.normalize() - print d + print(d) sys.exit(0) a = gaussian() a.sym = 'x' @@ -471,14 +471,14 @@ if __name__ == '__main__': c = contraction() c.append(1.,a) c.append(2.,b) - print c.value( (1.,1.,0.) ) - print b.overlap(a) - print a.overlap(b) - print a.norm - print c.norm, c.coef + print(c.value( (1.,1.,0.) )) + print(b.overlap(a)) + print(a.overlap(b)) + print(a.norm) + print(c.norm, c.coef) c.normalize() - print c.norm, c.coef + print(c.norm, c.coef) c.normalize() - print c.norm, c.coef - print Goverlap(a,b) + print(c.norm, c.coef) + print(Goverlap(a,b)) diff --git a/resultsFile/lib/csf.py b/resultsFile/lib/csf.py index a0edac9..301ce50 100755 --- a/resultsFile/lib/csf.py +++ b/resultsFile/lib/csf.py @@ -26,7 +26,7 @@ -from library import * +from .library import * class CSF(object): """Class for an configuration state function.""" @@ -69,8 +69,8 @@ class CSF(object): self._coefficients.append( c ) for i in "determinants coefficients".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) diff --git a/resultsFile/lib/fortranBinary.py b/resultsFile/lib/fortranBinary.py index 91f0c15..40eaa4e 100755 --- a/resultsFile/lib/fortranBinary.py +++ b/resultsFile/lib/fortranBinary.py @@ -27,7 +27,7 @@ import struct -from library import * +from .library import * import sys class fortranBinary(object): @@ -51,7 +51,7 @@ Behaves like an array of records. def seek(self,index): self.file.seek(index) - def next(self): + def __next__(self): if self.form is None: raise TypeError data = self.file.read(4) # Rec length at the beginning of record @@ -102,18 +102,18 @@ Behaves like an array of records. # file = property ( get_file, doc="Binary file") # form = xproperty ( '_form', doc="Format to read the binary record") for i in "recl mode name file form".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) if __name__ == '__main__': f = fortranBinary(sys.argv[1],"rb") f.form = 'l'+4*15000*'h'+15000*'d' - print f.name - print f.mode - print f[0] - print f[10] - print f[0] + print(f.name) + print(f.mode) + print(f[0]) + print(f[10]) + print(f[0]) diff --git a/resultsFile/lib/integral.py b/resultsFile/lib/integral.py index 81aac93..01aad10 100755 --- a/resultsFile/lib/integral.py +++ b/resultsFile/lib/integral.py @@ -26,7 +26,7 @@ -from library import * +from .library import * from math import * class integral(object): @@ -56,19 +56,19 @@ class integral(object): return 0 for i in "indices value".split(): - exec """ + exec(""" def get_%(i)s(self): return self._%(i)s def set_%(i)s(self,value): self._%(i)s = value -%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals() +%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()) if __name__ == '__main__': i = integral() i.indices = [1,4] i.value = 1.5 - print i + print(i) j = integral() j.indices = [4,3,2,1] j.value = 2.5 - print j - print i