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Pull requests: leeping/geomeTRIC

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Pull requests list

Fix bug in molpro output parser where an incorrect energy is read
#233 opened Jan 9, 2026 by TiborGY Loading…
2
QCFNEB update
#232 opened Jan 6, 2026 by hjnpark Loading…
Prototype implementation of reading from Molpro XML
#231 opened Dec 30, 2025 by TiborGY • Draft
QChem engine update
#229 opened Nov 20, 2025 by hjnpark Loading…
Fix error when rigid=false and using PrimitiveInternalCoordinates
#227 opened Oct 28, 2025 by emleff Loading…
Fix v1.1 for QCEngine
#222 opened Apr 23, 2025 by loriab Loading…
2
BAGEL engine with support for CASPT2
#215 opened Jan 17, 2025 by xmiaocat Loading…
1
Add Callback to NEB Code
#212 opened Dec 31, 2024 by corinwagen Loading…
3
When Cartesian coordinate is used, primitive ICs won't be built
#211 opened Dec 30, 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
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
ProTip! What’s not been updated in a month: updated:<2025-12-26.