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Pull requests: MolSSI/QCElemental

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Pull requests list

Csse layout reorg
#364 opened Dec 17, 2024 by loriab • Draft
2 tasks done
1
announce py38 and add Mol fns
#360 opened Nov 25, 2024 by loriab Loading…
3 tasks done
2
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
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