fix: repair test_ratio splitting and trajectory writing in NEPWriter - #197
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fix: repair test_ratio splitting and trajectory writing in NEPWriter#197galjos wants to merge 1 commit into
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #197 +/- ##
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+ Coverage 93.94% 96.08% +2.14%
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Files 177 177
Lines 9227 9230 +3
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+ Hits 8668 8869 +201
+ Misses 559 361 -198
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_setup_frame_splitting_for_training derived the split ratios only from total_ratios, so passing test_ratio alone divided by a zero frame sum and crashed with ZeroDivisionError while the requested ratio was ignored. The ratios are now taken directly from test_ratio when total_ratios is not given. write_from_trajectory also omitted the file argument when calling write_from_atomic_system, shifting the boolean flags into the file slot so every call raised a type error; the writer's own file handle is now passed explicitly.
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PYLINT REPORT Your code has been rated at 9.78/10 Full reportRaw metrics
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_setup_frame_splitting_for_trainingnever used a plaintest_ratio, so the later division by the derived sum was zero over zero; andwrite_from_trajectoryomitted the file argument, shiftinguse_forcesinto the file slot and raising on every call. The ratio is now taken directly whentotal_ratiosis not given, and the file is passed through.Added one regression test per bug; a 4-frame trajectory with
test_ratio=0.25now yields 3 train and 1 test frames.Fixes #196.