Fix ASE STRU parser KeyError on LATTICE_PARAMETER block - #8019
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The ASE interface read_stru checked for the LATTICE_PARAMETER block but then indexed blocks['LATTICE_PARAMETERS'] (extra 'S'), so STRU files using LATTICE_PARAMETER instead of LATTICE_VECTORS raised a KeyError (issue deepmodeling#7555). Read from blocks['LATTICE_PARAMETER'][0] instead, since block values are lists of lines. Add a unit test covering a STRU with LATTICE_PARAMETER and no LATTICE_VECTORS. Verified: python3 -m unittest abacuslite.io.generalio.TestAbacusCalculatorIOUtil -v (10 tests OK, 2 pre-existing skips)
kirk0830
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Sep 25, 2026
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LGTM, this is a not covered use case in previous implementation, thanks for making the ASE interface more robust!
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fix #7555
The ASE interface read_stru checked for the LATTICE_PARAMETER block but then indexed blocks['LATTICE_PARAMETERS'] (extra 'S'), so STRU files using LATTICE_PARAMETER instead of LATTICE_VECTORS raised a KeyError (issue #7555). Read from blocks['LATTICE_PARAMETER'][0] instead, since block values are lists of lines. Add a unit test covering a STRU with LATTICE_PARAMETER and no LATTICE_VECTORS.
Verified: python3 -m unittest abacuslite.io.generalio.TestAbacusCalculatorIOUtil -v (10 tests OK, 2 pre-existing skips)
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AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
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Unit Tests and/or Case Tests for my changes
What's changed?
Governance Notes