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remove undocumented side effect in MC moves #3174
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Codecov Report
@@ Coverage Diff @@
## python #3174 +/- ##
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- Coverage 85% 85% -1%
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Files 526 526
Lines 26023 25967 -56
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- Hits 22143 22093 -50
+ Misses 3880 3874 -6
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Should this go into 4.1?
I would prefer it! It is unexpected behaviour I would say. I used it at some time but then forgot about it... |
this looks like a silent change to me, if this is a bugfix we should mention it in the release notes |
I used it for sampling in correspondence with a charged rod, where this was sensible. Sampling a system which does not include a rod but another charged object (like a flexible polymer) may be giving wrong results. That is why I removed this code now. |
I'd consider this a bugfix which should go in. Jonas, can you please add a corresponding entry in the draft release notes in the Espresso Wiki on github. |
Okay I added a note on the change. |
bors r+ |
3174: remove undocumented side effect in MC moves r=RudolfWeeber a=jonaslandsgesell This part of the code was useful when sampling around a cylinder is performed. Since it is undocumented and not always desired I remove it. Co-authored-by: Jonas Landsgesell <jonaslandsgesell@users.noreply.github.com>
Build succeeded |
This part of the code was useful when sampling around a cylinder is performed.
Since it is undocumented and not always desired I remove it.