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Pull requests: MolSSI/QCElemental

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Pull requests list

better "extras" passing in Molecule for EFP
#124 opened Sep 3, 2019 by loriab Loading… updated Sep 3, 2019
2 of 4 tasks
5
Multipoles
#133 opened Sep 19, 2019 by loriab Loading… updated Sep 20, 2019
6
basisset renormalization
#230 opened Jul 14, 2020 by loriab Loading… updated Jul 21, 2020
1 of 4 tasks
3
Feature parse gdb xyz
#288 opened Apr 13, 2022 by coltonbh Loading… updated Apr 13, 2022
Update TDKeywords wontfix This will not be worked on
#283 opened Nov 26, 2021 by jthorton Loading… updated Jun 10, 2022
1 of 2 tasks
3
Add gdb format molecule reading
#291 opened Jun 11, 2022 by loriab Loading… updated Jun 13, 2022
2 tasks done
8
start use_masses functionality in to_string
#295 opened Jun 23, 2022 by loriab Loading… updated Jun 23, 2022
2 tasks done
1
Added empty dictionary for ComputeError extras default instead of None
#301 opened Feb 4, 2023 by coltonbh Loading… updated Feb 4, 2023
2
Added ability for .json() to accept kwargs. model.json() can now crea…
#307 opened Mar 24, 2023 by coltonbh Loading… updated May 3, 2023
@coltonbh
3
enable atom_format and ghost_format
#332 opened Dec 1, 2023 by loriab Loading… updated Dec 1, 2023
2 tasks
1
noncontig passthrough
#299 opened Nov 11, 2022 by loriab Loading… updated Jan 15, 2024
1 of 2 tasks
1
2
Pydantic v2 Overhaul [DNM yet]
#321 opened Aug 9, 2023 by Lnaden Loading… updated Apr 2, 2024
2 tasks done
30
add chgmult to Molecule repr
#340 opened Jun 19, 2024 by loriab Loading… updated Jul 24, 2024
2 tasks done
1
1
need graphviz
#342 opened Jul 24, 2024 by loriab Loading… updated Jul 25, 2024
6 tasks done
1
1
literal schema_name
#337 opened Jun 7, 2024 by loriab Loading… updated Jul 25, 2024
2 tasks done
Allow floating point numbers for multiplicities
#318 opened Aug 3, 2023 by awvwgk Loading… updated Jul 29, 2024
2 tasks done
1
11
add hashes and rearrange mult handling
#343 opened Jul 26, 2024 by loriab Loading… updated Jul 29, 2024
8 tasks done
4
add citation file
#344 opened Aug 1, 2024 by loriab Loading… updated Aug 1, 2024
2 tasks done
1
Mol descriptors
#304 opened Feb 23, 2023 by dr-marsmm Loading… updated Aug 12, 2024
2 tasks done
2
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