Rework NWChem targets and how globbing detects NWChem inputs

Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules

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Rework NWChem targets and how globbing detects NWChem inputs #38

Open zjp opened 4 years ago

zjp commented 4 years ago

This patch is intended to get NWChem output files properly imported, and it also picks a more reliable (less verbose) target for reading the relevant data.

KristapsE commented 4 years ago

Yeah, these clearly are bugs on my part from working on a copy-pasted code from the Gaussian source file, good spot! I added just a little note, but otherwise, if this works on your end, happy to merge it after the minor change.

zjp commented 4 years ago

Thank you! I'll make the requested change and push it after testing.

KristapsE commented 4 years ago

Thanks for this. I'll go through this and other your pull requests next week, things should get slightly calmer then.