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Auto-Mech
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Fix geometry -> InChI generation
- #724
#724
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avcopan
merged 7 commits into
Auto-Mech:dev
Auto-Mech/autochem:dev
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avcopan:dev
avcopan/autochem-old:dev
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May 21, 2026
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Fix geometry -> InChI generation
#724
avcopan
merged 7 commits into
Auto-Mech:dev
Auto-Mech/autochem:dev
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avcopan:dev
avcopan/autochem-old:dev
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Commits
Commits on Mar 7, 2026
Fix geometry -> InChI generation
avcopan
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dbcca33
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Commits on Mar 11, 2026
Implement racemization of thermodynamic functions
avcopan
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3343978
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Check for finite values in validating fit and print fitting pressures
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e7d8c7e
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Commits on Mar 12, 2026
Use 'nice' scale configuration for Altair
avcopan
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163127f
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Commits on May 21, 2026
Merge branch 'Auto-Mech:dev' into dev
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5992684
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Fix MolBlock generation for atoms
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0f4e022
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Simplify thermochemistry plotting to match rate plotting
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4dc884b
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