Fix hvap and prevent undefined behavior from using unitialized variables #397
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GregorySchwing
requested review from
jpotoff,
LSchwiebert,
msoroush and
YounesN
|
It doesn't effect the code behavior, but "compressability" is spelled incorrectly and should be "compressibility". Can we get the variable name updated in the code? |
Done |
jpotoff
approved these changes
Dec 9, 2021
LSchwiebert
approved these changes
Dec 10, 2021
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I'm approving the Pull Request, but before merging you should fix the OOB memory access in OutputVars.cpp on line 21 when running GCMC. Instead of BOX_TOTAL in the for loop, we should be using BOXES_WITH_U_NB I would use the same on line 29, even though for GEMC they are equivalent.
The other CODACY comments are for the tests.
added 5 commits
December 10, 2021 09:19
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Density was being incorrectly determined for simulations with > 1 molecule kind.
VapBox and LiqBox was unitialized for simulations where kind 0 in box 0 was more populous than kind 0 in box 1.
Other variables were uninitialized.
This is a high priority bug because of the segfaults it may generate from using an uninitialized variable to index into memory
See attached Blk file showing HVAP is printed to Blk and Console.
Blk_Output_data_BOX_0.txt
Console.txt
Also, so integration testing scripts are added to the test/ directory.