Skip to content

Pull requests: MolSSI/QCElemental

New pull request New
15 Open 274 Closed
15 Open 274 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
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Implement native files protocols for optimization and torsiondrive
#373 opened Jun 26, 2025 by bennybp Loading…
2 tasks done
5
Csse pyd2 moltesting
#355 opened Oct 9, 2024 by loriab • Draft
2 tasks
enable atom_format and ghost_format
#332 opened Dec 1, 2023 by loriab Loading…
2 tasks
1
Pydantic v2 Overhaul [DNM yet]
#321 opened Aug 9, 2023 by Lnaden Loading…
2 tasks done
30
Added ability for .json() to accept kwargs. model.json() can now crea…
#307 opened Mar 24, 2023 by coltonbh Loading…
@coltonbh
3
Mol descriptors
#304 opened Feb 23, 2023 by dr-marsmm Loading…
2 tasks done
2
Added empty dictionary for ComputeError extras default instead of None
#301 opened Feb 4, 2023 by coltonbh Loading…
2
noncontig passthrough
#299 opened Nov 11, 2022 by loriab Loading…
1 of 2 tasks
1
2
start use_masses functionality in to_string
#295 opened Jun 23, 2022 by loriab Loading…
2 tasks done
1
Add gdb format molecule reading
#291 opened Jun 11, 2022 by loriab Loading…
2 tasks done
8
Feature parse gdb xyz
#288 opened Apr 13, 2022 by coltonbh Loading…
Update TDKeywords wontfix This will not be worked on
#283 opened Nov 26, 2021 by jthorton Loading…
1 of 2 tasks
3
basisset renormalization
#230 opened Jul 14, 2020 by loriab Loading…
1 of 4 tasks
3
Multipoles
#133 opened Sep 19, 2019 by loriab Loading…
6
better "extras" passing in Molecule for EFP
#124 opened Sep 3, 2019 by loriab Loading…
2 of 4 tasks
5
ProTip! Filter pull requests by the default branch with base:master.