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ondracka / electronic-parsers

Apache License 2.0
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OpenMX: fix structure parsing fallback #3

Open ondracka opened 9 months ago

ondracka commented 9 months ago

We read the structure information from the MD file, because its the easiest way and it is printed there for every step. However, if the MD file is not present, we could fallback to the out file for the initial and final structure. I'm 99% sure the code was (supposed to be) doing this at some point in the past, but it seems broken now.

ondracka commented 2 months ago

Also while there, the warning ".md file does not contain enough MD steps" is kind of misleading sometimes as it will trigger also when no md file is present. In that case we should just silently continue...