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Pull requests: leeping/geomeTRIC

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Pull requests list

Tests and examples for NEB and IRC were updated
#209 opened Nov 14, 2024 by hjnpark Loading…
Bagel engine (Nathan's additions)
#206 opened Jun 6, 2024 by ndyoshino Loading…
BAGEL engine
#205 opened Jun 6, 2024 by leeping Loading…
add qcmanybody interface
#203 opened Jun 5, 2024 by loriab Loading…
8
Documentation
#201 opened May 23, 2024 by hjnpark Loading…
Modifications to subfrctor activation
#193 opened Jan 24, 2024 by leeping Loading…
Modify molecule.py to support Q-Chem EDA/FDA calculations.
#192 opened Jan 24, 2024 by leeping Loading…
Internal coordinate interpolation
#166 opened Sep 10, 2023 by leeping Loading…
Constrained quartic fit (do not merge)
#164 opened Sep 10, 2023 by leeping Loading…
Faster graph
#155 opened Jun 20, 2023 by mattiabondanza Loading…
1
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