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Specify openbabel >= 3 in environment.yml #72

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Specify openbabel >= 3 in environment.yml #72

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alongd
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@alongd alongd commented Apr 28, 2021

@alongd alongd force-pushed the ob3 branch 4 times, most recently from f1d21ad to 8940aac Compare May 6, 2021 07:53
Only run on Py3.7
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alongd commented May 22, 2021

@kspieks,
the problem seems to be:

>       self.phaseDict = rms.readinput(self.rms_file)
E       NameError: name 'rms' is not defined

Would be great if you could take a look

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kspieks commented May 22, 2021

Sure I'll set up a fresh install of the latest master branch of T3, ARC, RMG-Py, RMG-database and try debugging. It seems that once again the problem is with pyrms haha. I'd guess this line is failing from one of our adapters.

  1. Do all other unit tests pass if we ignore the RMS simulate adapters and temporarily comment out these lines?
  2. As a minor idea, maybe we should move this logger error higher up in the file since there's no point trying to set up the adapter if these imports fail

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lgtm-com bot commented May 23, 2021

This pull request introduces 3 alerts when merging 6bcd5e0 into f643b7c - view on LGTM.com

new alerts:

  • 3 for Wrong number of arguments in a call

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lgtm-com bot commented Jun 1, 2021

This pull request introduces 3 alerts when merging 178a43e into f643b7c - view on LGTM.com

new alerts:

  • 3 for Wrong number of arguments in a call

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lgtm-com bot commented Jun 1, 2021

This pull request introduces 3 alerts when merging 89729f6 into f643b7c - view on LGTM.com

new alerts:

  • 3 for Wrong number of arguments in a call

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