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scfix behaviour change #621
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Thanks. I'm happy to see that the integration tests fail :)
Yes. Users need to have an option to switch the feature off. Finally, you can combine #622 with this PR, otherwise changing the tests will result in a bunch of merge conflicts (I expect) and double work. |
Unfortunately, I think we'll have to change (at least some of) the tests. I've noticed a couple of the tests don't actually reflect the default applications. I don't think it should take too long to do 🤞 |
vermouth/tests/data/integration_tests/tier-0/mini-protein1_betasheet/martinize2/command
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- assume scfix by default. - make -noscfix to explictly not fix side chain angles and dihedrals - add warning to -scfix so that if given a depreciation notice is given for now - update tests accordingly
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Yes, excellent!
Just some teenie tiny nitpicks
Not sure why the lint is still failing? |
Probably because 9.0 is not more than 9.0 or something dumb. We need to update the pylint config file as well it seems, lots of deprecated options. |
aha thanks! I'll have a look at #616 to check if that's ready to merge too and then we're set |
opening this as a PR for changing the default for
-scfix
.Obviously atm this makes a bunch of tests fail. Is the best way to fix the test to:
or both?
Do we change the flag description too, to something like -[no]scfix, ie. when the flag is applied scfix gets turned off?