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hydrogenbond analysis should check for missing bonds in the same way as the serial code #118

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orbeckst opened this issue Mar 9, 2020 · 0 comments
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hydrogenbond analysis should check for missing bonds in the same way as the serial code #118

orbeckst opened this issue Mar 9, 2020 · 0 comments
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orbeckst commented Mar 9, 2020 •
edited

The PMDA version of the new h-bond analysis code

  • raises ValueError
  • check u.bonds

The serial version

  • raises NoDataError
  • checks u._topology.bonds

in PR MDAnalysis/mdanalysis#2572

This came out of discussion in MDAnalysis/mdanalysis#2396 (comment) and the PMDA version should do the same for performance and consistency.
@orbeckst orbeckst added this to the 0.4 milestone Jul 15, 2020
@VOD555 VOD555 mentioned this issue Jul 15, 2020
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