fixing interactions between atoms with the same charge #105
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mtiberti
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Mar 12, 2025
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not much to review here :) cool that this was a small fix!
however, would you add a test to the dataset for same-charge interactions?
this means
- generating reference data in
tests/dataof same-charge interactions - modifying
test_libinteract.pyso that a test on same-charge interactions is performed you can check e.g.test_do_sband the objects/functions called there to see how this is done
besides, have you run the tests after you did your fix?
added files for test
modified test_libinteract.py so that a test on same-charge interactions is performed
mtiberti
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Mar 24, 2025
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can we change the file name of the data file to something that makes it clear that these are same-charge interactions? I also don't think these should be called salt_bridge since they are not salt bridges
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fix #64 fixing interactions between atoms with the same charge by changing how "sets_sizes" list is created.