Skip to content

Pull requests: leeping/geomeTRIC

New pull request New
12 Open 153 Closed
12 Open 153 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Gram-Schmidt orthogonalization for small linear molecules
#218 opened Feb 6, 2025 by hjnpark Loading…
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! Mix and match filters to narrow down what you’re looking for.