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Bonds detected with OpenBabel are not periodic #61

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njzjz opened this issue Jul 6, 2019 · 2 comments · Fixed by #62
Closed

Bonds detected with OpenBabel are not periodic #61

njzjz opened this issue Jul 6, 2019 · 2 comments · Fixed by #62
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bug Something isn't working pr-merged waiting-for-user-information
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1.2.4

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njzjz commented Jul 6, 2019

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@njzjz njzjz added the bug Something isn't working label Jul 6, 2019
@njzjz njzjz added this to the 1.2.4 milestone Jul 6, 2019
@njzjz njzjz self-assigned this Jul 6, 2019
@njzjz njzjz added this to To do in Combusition via automation Jul 6, 2019
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ghost commented Jul 6, 2019

Thanks for opening an issue. I see you haven"t provided all of the information in the list. Please update the issue to include more information.

njzjz added a commit that referenced this issue Jul 7, 2019
@njzjz
fix: apply PBC to bonds detected by OpenBabel
abb9b23 
fix #61
@njzjz njzjz mentioned this issue Jul 7, 2019
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@helpr helpr bot added the pr-available label Jul 7, 2019
@njzjz njzjz closed this as completed in #62 Jul 7, 2019
Combusition automation moved this from To do to Done Jul 7, 2019
njzjz added a commit that referenced this issue Jul 7, 2019
@njzjz
fix: apply PBC to bonds detected by OpenBabel (#62)
d375931 
* Fixing style errors.

* fix: apply PBC to bonds detected by OpenBabel

fix #61

* fix self

* fix cell

* Update mddatasetbuilder/detect.py
@helpr helpr bot added pr-merged and removed pr-available labels Jul 7, 2019
@njzjz njzjz removed this from Done in Combusition Nov 20, 2019
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fix: apply PBC to bonds detected by OpenBabel tongzhugroup/mddatasetbuilder
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