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Fix ORCA hessian decode failing on missing CARTESIAN GRADIENT block
- #47
#47
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coltonbh
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atomsforhumanity:master
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Aug 29, 2026
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Fix ORCA hessian decode failing on missing CARTESIAN GRADIENT block
#47
coltonbh
merged 5 commits into
atomsforhumanity:master
atomsforhumanity/qccodec:master
from
TroyNSmith:master
TroyNSmith/qccodec:master
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Commits on Jul 25, 2026
Fix ORCA hessian decode failing on missing CARTESIAN GRADIENT block
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Pass input charge/multiplicity through ORCA trajectory parsing
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Commits on Aug 28, 2026
tests/test_codec.py:test_decode_orca_hessian_... tests accuracy of parse
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Commits on Aug 29, 2026
Merge branch 'master' into master
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Update uv.lock
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