fix: write the QMCFC dummy row in vel, force, and charge files - #191
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galjos wants to merge 1 commit into
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fix: write the QMCFC dummy row in vel, force, and charge files#191galjos wants to merge 1 commit into
galjos wants to merge 1 commit into
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The QMCFC header always counts one extra atom, but the dummy X row was only written for position trajectories. Velocity, force and charge files therefore declared n_atoms+1 atoms while containing only n_atoms rows per frame, so read_trajectory rejected them as corrupt. The dummy row is now written for every trajectory type, matching what the reader strips, so header and body agree.
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #191 +/- ##
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Coverage 93.94% 93.94%
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Files 177 177
Lines 9227 9229 +2
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+ Hits 8668 8670 +2
Misses 559 559
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The dummy X row was only written for xyz trajectories while the header always counted it, so vel, force, and charge files disagreed with their own header and could not be read back. The row is now written for all four types, matching what
FrameReader._check_qmcfcstrips on read.The added test round-trips all four trajectory types through write and read.
Fixes #190.