Skip to content

Pull requests: MolSSI/QCElemental

New pull request New
19 Open 259 Closed
19 Open 259 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

Csse layout 536 input_data
#358 opened Nov 12, 2024 by loriab • Draft
2 tasks
1
Csse layout 550 error
#357 opened Nov 5, 2024 by loriab Loading…
5 tasks done
4
Csse pyd2 moltesting
#355 opened Oct 9, 2024 by loriab • Draft
2 tasks
safer safe_version
#353 opened Sep 24, 2024 by loriab Loading…
2 tasks done
float multiplicity
#350 opened Sep 18, 2024 by loriab Loading…
2 tasks done
1
1
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
Allow floating point numbers for multiplicities
#318 opened Aug 3, 2023 by awvwgk Loading…
2 tasks done
1
11
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! Mix and match filters to narrow down what you’re looking for.