PTEROSOR/QUESTDB_website
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Finish TBE support on python side

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This commit is contained in:
Mickaël Véril 2019-12-09 13:34:30 +01:00
parent 2c9bc60f13
commit 444a4320ba
1 changed files with 8 additions and 6 deletions
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14
tools/lib/data.py
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@ -152,7 +152,7 @@ class dataFileBase(object):
data.molecule=mymolecule data.molecule=mymolecule
data.method=mymethod data.method=mymethod
datacls[dt]=data datacls[dt]=data
data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr,oscilatorForces=oscilatorForces)) data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr,forces=oscilatorForces))
for value in datacls.values(): for value in datacls.values():
datalist.append(value) datalist.append(value)
return datalist return datalist
@ -170,18 +170,19 @@ class dataFileBase(object):
subpath=datadir/self.GetFileType().name.lower() subpath=datadir/self.GetFileType().name.lower()
if not subpath.exists(): if not subpath.exists():
subpath.mkdir() subpath.mkdir()
file=subpath/"{}_{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name,self.method.basis) fileName="{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name) if self.method.basis==None else "{}_{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name,self.method.basis)
file=subpath/fileName
if not file.exists(): if not file.exists():
with file.open("w") as f: with file.open("w") as f:
for key,value in self.getMetadata().items(): for key,value in self.getMetadata().items():
if value is not None: if value is not None:
f.write("# {:9s}: {}\n".format(key,value)) f.write("# {:9s}: {}\n".format(key,value))
f.write(""" f.write("""
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces # Initial state Final state Transition Energies (eV) %T1 Oscilator forces
####################### ####################### ################ ################# ####### ################### ####################### ####################### ######################################## ################# ####### ###################
# Number Spin Symm Number Spin Symm type E_{:5s} Corr %T1 f \n""".format(self.GetFileType().name.lower())) # Number Spin Symm Number Spin Symm type E_{:5s} Corr %T1 f \n""".format(self.GetFileType().name.lower()))
for ex in self.excitations: for ex in self.excitations:
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:16s}{:8s}{:10s}{:15s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_") mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:8s}{:10s}{:15s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_")
f.write(mystr) f.write(mystr)
class method: class method:
def __init__(self,name, *args): def __init__(self,name, *args):
@ -204,6 +205,7 @@ class method:
string=self.name string=self.name
if (self.basis): if (self.basis):
string+=","+self.basis string+=","+self.basis
return string
class code: class code:
def __init__(self,name, version): def __init__(self,name, version):