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The issue turned out to be that the start and end structures had different numbers of atoms. It could be nice to perform an initial validation on the structures and then explicitly tell users what issues need correcting.
The text was updated successfully, but these errors were encountered:
I ran this command:
create-mep --recursive --minimize-ends ./rc-opt-crest-ch2cl2.xyz ./int6.xyz
And got this error
The issue turned out to be that the
start
andend
structures had different numbers of atoms. It could be nice to perform an initial validation on the structures and then explicitly tell users what issues need correcting.The text was updated successfully, but these errors were encountered: