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Update required version of rdkit to avoid severe memory leaks #1851
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Codecov Report
@@ Coverage Diff @@
## master #1851 +/- ##
=======================================
Coverage 44.23% 44.23%
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Files 83 83
Lines 21539 21539
Branches 5645 5645
=======================================
Hits 9527 9527
+ Misses 10956 10942 -14
- Partials 1056 1070 +14
Continue to review full report at Codecov.
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The updated Linux x64 version is v2019.09.2.0 |
I think this looks good. Alon, were you suggesting any changes, or confirming that this is ok? |
Suggesting to change 2019.09.1.0 into 2019.09.2.0 |
Ah, ok. I think this is fine though, since 2019.09.1.0 is the release which fixes the issue, so anything newer is acceptable. |
Of course, unless there are other reasons that 2019.09.1.0 does not work for us, in which case we can increment it to 2019.09.2.0. |
Both versions have not had memory leaks for me, so I think this PR is good to go |
Motivation or Problem
Significant memory leaks have been observed when using an rmg_env containing rdkit version 2019.03.4.0 as referenced in issue #1850. The issue is documented on the rdkit page rdkit/rdkit#2639
Memory leaks are not observed when using a more recent rdkit version of 2019.09.1.0 (and it looks like they've already released a version 2019.09.2.0)
Description of Changes
Updated the minimum required version number for rdkit in the environment.yml file
Testing
I used this environment.yml file to create an rmg_env. Doing
conda list rdkit
produced the following output, confirming that the change is implemented correctly