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Parsing negative values in ATOMIC_NUMBER records of AMBER topologies #2307
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Thanks @IAlibay , looks good, is it easy to add a quick test checking that a warning happens? If it's tricky I'll just merge as is
@@ -348,6 +349,40 @@ class TestPRMNCRST(TOPBase): | |||
atom_i_improper_values = () | |||
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class TestPRMNCRST_negative(TOPBase): |
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you should be able to write some sort of test that uses assert_warns
(or is it with pytest.warns:
?)
Codecov Report
@@ Coverage Diff @@
## develop #2307 +/- ##
===========================================
- Coverage 89.63% 89.61% -0.02%
===========================================
Files 173 157 -16
Lines 21498 19525 -1973
Branches 2801 2803 +2
===========================================
- Hits 19269 17498 -1771
+ Misses 1628 1431 -197
+ Partials 601 596 -5
Continue to review full report at Codecov.
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@richardjgowers Thanks for the review, hopefully 8a1295e should cover the warnings 😄 Unfortunately I couldn't find a quick way to not have to duplicate some of the functions. |
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@IAlibay yep thanks!
I ignored AppVeyor and merged. Thanks @IAlibay ! |
Fixes #2306
Changes made in this Pull Request:
guessers.guess_atom_element
.Questions:
TOPParser
or within theguessers
?PR Checklist