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https://github.com/LCPQ/QUESTDB_website.git
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Merge branch 'master' into QUEST5
This commit is contained in:
commit
e99a42ec67
@ -24,7 +24,7 @@ class columnHandler(formatHandlerBase):
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if dt in datacls:
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data=datacls[dt]
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else:
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cl=datafileSelector[dt]
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cl=datafileSelector(dt)
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data=cl()
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data.molecule=mymolecule
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data.method=mymethod
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@ -1,7 +1,7 @@
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from ..formatHandlerBase import formatHandlerBase
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from ..formatName import formatName
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from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,AbsDataFile,getSubtablesRange,state
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from ...LaTeX import newCommand
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from ...LaTeX import newCommand,extractMath
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import re
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from TexSoup import TexSoup
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import numpy as np
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@ -19,13 +19,9 @@ class doubleColumnHandler(formatHandlerBase):
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for rangeTrans in subtablestrans:
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mytrans=moltable[rangeTrans,:]
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mytransdesc=mytrans[0:2,1]
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for i in range(2):
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try:
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mathsoup=TexSoup(mytransdesc[i])
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except:
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print(f"Error when parsing latex state: {str(mytransdesc[i])}")
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exit(-1)
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newCommand.runAll(mathsoup,self.commands)
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mathsoup=extractMath(mytransdesc[i],Soup=True,commands=self.commands)
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mytransdesc[i]=str(mathsoup)
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for colindex in range(3,np.size(table,1)):
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col=mytrans[:,colindex]
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@ -2,7 +2,7 @@ from ..formatHandlerBase import formatHandlerBase
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from ..formatName import formatName
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from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange,AbsDataFile,state
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from ...utils import getValFromCell, checkFloat
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from ...LaTeX import newCommand
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from ...LaTeX import newCommand,extractMath
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from TexSoup import TexSoup
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import re
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@formatName("doubleTBE")
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@ -12,15 +12,10 @@ class doubleTBEHandler(formatHandlerBase):
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subtablesMol=getSubtablesRange(table)
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for rangeMol in subtablesMol:
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data=AbsDataFile()
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data.molecule=str(table[rangeMol,0])
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data.molecule=str(table[rangeMol[0],0])
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data.method=method("TBE","CBS")
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for mytrans in table[rangeMol]:
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try:
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mathsoup=TexSoup(mytrans[1])
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except:
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print(f"Error when parsing latex state: {str(mytransdesc[i])}")
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exit(-1)
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newCommand.runAll(mathsoup,self.commands)
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mathsoup=extractMath(mytrans[1],Soup=True,commands=self.commands)
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mytransdesc=str(mathsoup)
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infin=mytransdesc.split(r"\rightarrow")
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for i,item in enumerate(infin):
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@ -33,7 +33,7 @@ class exoticColumnHandler(formatHandlerBase):
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methodname=str(methtex)
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mymethod=method(methodname,basis)
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methkey=json.dumps(mymethod.__dict__)
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finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.default,commands=self.commands)
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finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.commands)
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for index,cell in enumerate(col[myrange]):
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if str(cell)!="":
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val,unsafe=getValFromCell(cell)
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@ -57,7 +57,7 @@ class exoticColumnHandler(formatHandlerBase):
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#data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2]))
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for dt,methdic in valDic.items():
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for methstring,exdic in methdic.items():
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data=datafileSelector[dt]()
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data=datafileSelector(dt)()
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data.molecule=mymolecule
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methdic=json.loads(methstring)
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data.method=method(methdic["name"],methdic["basis"])
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