Warn if CVDefinedVolume CVs return iterables #1030
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Codecov Report
@@ Coverage Diff @@
## master #1030 +/- ##
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+ Coverage 81.30% 81.31% +0.01%
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Files 139 139
Lines 15150 15165 +15
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+ Hits 12318 12332 +14
- Misses 2832 2833 +1
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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Sat 19 Jun 19:00 GMT (15:00 my local). In general, I'm not a fan of this sort of type checking. However, we've seen problems with this coming from multiple users, so I think it's worth giving a reasonably early warning that a user might notice and fix before doing a lot of sampling. |
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A recurring issue has been that users create CVs that return length-1 arrays/lists, and then use these CVs to define volumes/interfaces. Because Python/NumPy allow order comparisons on length-1 iterables as if they were scalars, sampling goes fine. However, some aspects of analysis expect the CVs to output scalars, and then users get cryptic error messages at unexpected points.
This PR emits a warning if the CV used by a
CVDefinedVolumereturns an iterable.See also #1029.
CVDefinedVolumeshould not, in general, be any kind of iterable (although things that aren't orderable will fail later anyway)