Comments (3)
ajs99778
commented on May 23, 2024
I've moved this to AaronTools, as that's the module we use to parse Gaussian output files. I think a straightforward way for us to fix this would be to add the option to only save structures for iterations where all the convergence criteria are met.
I'm trying to work on my dissertation right now, so I won't be able to get to this for a while. If someone else wants to take a stab at it, look at getting this function:
Line 2262 in 9f15211
to detect whether the coordinates are being scanned. Then check if all
FileReader.other["gradient"] values are True when we go to store another structures, should be nearLine 2368 in 9f15211
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swheele2
commented on May 23, 2024
@landreola will take care of it.
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ajs99778
commented on May 23, 2024
@landreola added this. It is in SEQCROW 1.4.4.
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Related Issues (18)
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