fix: validate box lengths and angles on Cell construction - #215
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Cell built its box matrix without any validation, so a zero-length box escaped as a raw numpy.linalg.LinAlgError from the inverse-matrix setter, far from the offending input, and geometrically impossible angle triples produced a NaN box matrix that silently corrupted volumes, imaging and downstream analysis output. setup_box_matrix now rejects non-positive box lengths, angles outside (0, 180) degrees and angle triples whose box-matrix radicand is not positive, raising a new CellError that names the offending values. Valid cells, including the vacuum cell, are unaffected.
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #215 +/- ##
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Coverage 93.94% 93.95%
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Files 177 177
Lines 9227 9241 +14
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+ Hits 8668 8682 +14
Misses 559 559
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97gamjak
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Aug 26, 2026
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A zero-length box surfaced as a raw LinAlgError from whatever code first inverted the matrix, and angle combinations that cannot close a parallelepiped were accepted and turned every downstream value into NaN without a word.
setup_box_matrixnow validates lengths, the angle range, and the closure condition, raising a newCellError; the setters go through the same path. Valid cells, including the vacuum cell, are byte-for-byte unchanged.Four regression tests added.
Fixes #214.