fix: reject truncated moldescriptor molecule blocks - #203
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The reader sliced past the end of the file when a mol type header declared more atoms than lines followed, silently returning a truncated residue or swallowing the next block's header as an atom line. Such a misparse later produced zero-atom residues that made xyz2rst loop forever. The reader now raises a MoldescriptorReaderError naming the mol type and the number of atom lines actually present.
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #203 +/- ##
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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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A molecule block declaring more atoms than it contains either swallowed the next block's header as an atom, producing a zero-atom residue that loops forever downstream, or was silently truncated at end of file. The reader now raises a
MoldescriptorReaderErrornaming the mol type and the counts.The added test covers both the end-of-file and the mid-file case with new fixtures; the well-formed fixture parses unchanged.
Fixes #202.