def PhaseChange(volumeLabels):
classifiers = list(); crystalSysLabel = list();
for i in volumeLabels.index:
labels = str(i).split(', ')
unlithiatedmpid = labels[3];
lithiatedmpid = labels[4];
structureunlith = SBR.readStructure(unlithiatedmpid);
[matdata, structuredata] = MBR.readCompound(unlithiatedmpid + '.txt');
[matdatalith, structuredatalith] = MBR.readCompound(lithiatedmpid + '.txt');
crystalLabel = cs.CrystalSysClass(matdata)
crystalSysLabel.append(crystalLabel);
if (matdata['spacegroup']['crystal_system'] == matdatalith['spacegroup']['crystal_system']):
classifiers.append(1);
else:
classifiers.append(0);
return classifiers;
def volumeLabels(batterydict):
dV = batterydict['max_delta_volume']
id_discharge = batterydict['id_discharge']
id_charge = batterydict['id_charge']
# get reduced cell composition
search1 = id_discharge + '.txt'
# lithiated
search2 = id_charge + '.txt'
# unlithiated
try:
redCellAtoms = lmh.reducedCellComposition(batterydict)
#atoms in one unitcell
DataLith = mbf.readCompound(search1)
DataUnlith = mbf.readCompound(search2)
NLiLith = lmh.countLiInStructure(DataLith[1]['sites'])
NLiUnLith = lmh.countLiInStructure(DataUnlith[1]['sites'])
Atoms2 = lmh.AtomsPerUnitCell(batterydict['id_charge'])
Atoms1 = lmh.AtomsPerUnitCell(batterydict['id_discharge'])
nonLiAtoms2 = Atoms2 - NLiUnLith
nonLiAtoms1 = Atoms1 - NLiLith
vlith = DataLith[0]['volume']
vunlith = DataUnlith[0]['volume']
formulaUnits1 = nonLiAtoms2 / redCellAtoms
# lunithiated
formulaUnits2 = nonLiAtoms1 / redCellAtoms
# lithiated
nDischarge = batterydict['fracA_discharge']
nCharge = batterydict['fracA_charge']
NLiLithProp = NLiLith / formulaUnits2
NLiUnLithProp = NLiUnLith / formulaUnits1
LionConc = NLiLith / (vlith)
formulaUnitConc = formulaUnits1 / vlith
print('\n')
print('vlith: ' + str(vlith) + ', vunlith: ' + str(vunlith))
print('LithiumLith: ' + str(NLiLith) + ', LithiumUnlith: ' +
str(NLiUnLith))
print('chemformulas: ' + batterydict['formula_discharge'] + ', ' +
batterydict['formula_charge'])
print('formulaUnits1: ' + str(formulaUnits1) + ", formulaUnits2: " +
str(formulaUnits2))
#print('nDischarge: '+str(nDischarge)+', '+str(NLiLith/Atoms1)); #just a basic check
dVsign = (vlith / formulaUnits2 -
vunlith / formulaUnits1) / (vunlith / formulaUnits1)
dVunNorm = (vlith - vunlith) / vunlith
dVperAtom = (vlith / Atoms1 - vunlith / Atoms2) / (vunlith / Atoms2)
#Accumulate proposed volume features
volLabelDict = dict()
volLabelDict['dVnormLiPerFormulaUnit'] = dV / (NLiLithProp -
NLiUnLithProp)
#<- expansion per formula unit upon inserting 1 lithium atom
volLabelDict['dVnormNumDens'] = dVunNorm / (NLiLith / vlith -
NLiUnLith / vunlith)
#IFFY
volLabelDict['dVnormNumDensnorPerFormulaUnit'] = dVunNorm / (
(NLiLith / vlith) * NLiLithProp -
(NLiUnLith / vunlith) * NLiUnLithProp)
##Measure #3
volLabelDict['VnormLiFrac'] = (
vlith * nDischarge - vunlith * nCharge) / (vlith * nDischarge
) #BEST FITTED LABEL
#and compounds without it (unintercalated version), which is to say, I can just do this by looking at the formulas
volLabelDict['dVperAtom'] = (
(vlith / Atoms1 - vunlith / Atoms2) /
(vunlith / Atoms2)) / (NLiLith / Atoms1 - NLiUnLith / Atoms2)
#GOOD
volLabelDict['dVraw'] = (vlith / formulaUnits2 - vunlith /
formulaUnits1) / (vunlith / formulaUnits1)
#this is SIGN SENSITIVE
volLabelDict['VoverLi'] = (vlith - vunlith) / (NLiLith - NLiUnLith)
#volLabelDict['dVperAtom2'] = dVperAtom / (nDischarge - nCharge)
volLabelDict['dVnormLiPerFormulaUnit2'] = dVsign / (NLiLithProp -
NLiUnLithProp)
#GOOD
volLabelDict['dVoriginal'] = dV
#this is not sign sensitive
volLabelDict['dVraw2'] = (vlith -
vunlith) / vunlith #this should be the worst
return volLabelDict
# THIS SHOULD PRODUCE SAME RESULT
# AS BATTERY EXPLORER DATA
except Exception as e:
exc_type, exc_obj, exc_tb = sys.exc_info()
fname = os.path.split(exc_tb.tb_frame.f_code.co_filename)[1]
print(exc_type, fname, exc_tb.tb_lineno)
return -1
