Fix Vasprun not interpreting float overflow as nan #3452
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Good to see you around these parts, @tawe141!!! |
janosh
added
needs testing
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Added test and confirmed it passes on my end! |
introduce artificial overflow in <varray name="forces"> in vasprun.xml.sc_overflow rm tests/files/vasprun.xml.force_overflow
janosh
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the
needs testing
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VASP will sometimes print "***********" when there's a float overflow. There's already a function in here to interpret these as
np.nan, but it looks like it wasn't applied everywhere. I found one place where it wasn't used (ie just using Python'sfloatfunction) that helped me process a large batch ofvasprun.xmls correctly, but maybe the same function can be used elsewhere.