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Merge pull request #253 from ssun30/add_boron
Add Boron to RMS
2 parents 53e1ab6 + b5473d0 commit 1f37bfd

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src/Parse.jl

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@@ -39,7 +39,7 @@ end
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const unitsdict = Dict()
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const elementdict = Dict([1=>"H",3=>"Li",6=>"C",8=>"O",7=>"N",17=>"Cl",16=>"S",18=>"Ar",10=>"Ne",2=>"He",
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15=>"P",9=>"F",35=>"Br",53=>"I",289=>"Fl",0=>"X"])
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15=>"P",9=>"F",35=>"Br",53=>"I",289=>"Fl",0=>"X",5=>"B"])
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const allowedfcnlist = vcat(names(Calc),names(Spc),names(Rxn),names(Solv))
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@@ -53,6 +53,7 @@ const mcgowanvolumes = Dict(["H"=> upreferred(8.71u"mL/mol").val,
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"Ne"=> upreferred(8.51u"mL/mol").val,"Si"=> upreferred(26.83u"mL/mol").val, "P"=> upreferred(24.87u"mL/mol").val,
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"S"=> upreferred(22.91u"mL/mol").val, "Cl"=> upreferred(20.95u"mL/mol").val,
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"Ar"=> upreferred(18.99u"mL/mol").val,"Br"=> upreferred(26.21u"mL/mol").val,
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"B"=> upreferred(18.31u"mL/mol").val
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])
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function parseentry(q,units=nothing)

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