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Tinker writer#2016

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micaela-matta wants to merge 14 commits intoMDAnalysis:developfrom
micaela-matta:tinker-writer
Closed

Tinker writer#2016
micaela-matta wants to merge 14 commits intoMDAnalysis:developfrom
micaela-matta:tinker-writer

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@micaela-matta
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Fixes #

Changes made in this Pull Request:

  • added Tinker trajectory writer

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@jbarnoud
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jbarnoud commented Aug 3, 2018

Thank you for the pull request. I do not have time to look at it right now, but I'll have a look as soon as possible if nobody reviewed the PR in the meantime.

For the tests to run, you need to add new_hexane.arc in MDAnalysisTests.datafiles as ARC_PBC. I suggest you run the tests locally to catch this kind of errors without waiting for travis. The wiki documents how to run the tests: https://github.com/MDAnalysis/mdanalysis/wiki/UnitTests.

@jbarnoud
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jbarnoud commented Aug 3, 2018

I did not see it was related to #2011.

@micaela-matta
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Thanks for pointing that out. Maybe after I've corrected that @richardjgowers can have a look.

fline = inf.readline()
try:
float(fline.split()[1])
except:
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Catching all exception classes, including keyboard interruptions, might not be desired

@tylerjereddy
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I did not see it was related to #2011.

Indeed, clarifying if this PR is still relevant / needed might be useful given period of inactivity.

@IAlibay IAlibay added the close? Evaluate if issue/PR is stale and can be closed. label May 18, 2021
@hmacdope hmacdope added the stale label Nov 5, 2023
@hmacdope
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hmacdope commented Nov 8, 2023

Closing as stale, feel free to re-open if you want to continue.

@hmacdope hmacdope closed this Nov 8, 2023
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5 participants