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Pull requests: MolSSI/QCElemental
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better "extras" passing in Molecule for EFP
#124
opened Sep 3, 2019 by
loriab
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updated Sep 3, 2019
2 of 4 tasks
basisset renormalization
#230
opened Jul 14, 2020 by
loriab
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updated Jul 21, 2020
1 of 4 tasks
Update This will not be worked on
TDKeywords
wontfix
#283
opened Nov 26, 2021 by
jthorton
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updated Jun 10, 2022
1 of 2 tasks
Add gdb format molecule reading
#291
opened Jun 11, 2022 by
loriab
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updated Jun 13, 2022
2 tasks done
start use_masses functionality in to_string
#295
opened Jun 23, 2022 by
loriab
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updated Jun 23, 2022
2 tasks done
Added empty dictionary for ComputeError extras default instead of None
#301
opened Feb 4, 2023 by
coltonbh
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updated Feb 4, 2023
Added ability for .json() to accept kwargs. model.json() can now crea…
#307
opened Mar 24, 2023 by
coltonbh
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updated May 3, 2023
enable atom_format and ghost_format
#332
opened Dec 1, 2023 by
loriab
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updated Dec 1, 2023
2 tasks
Allow floating point numbers for multiplicities
#318
opened Aug 3, 2023 by
awvwgk
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updated Jan 15, 2024
2 tasks done
Pydantic v2 Overhaul [DNM yet]
#321
opened Aug 9, 2023 by
Lnaden
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updated Apr 2, 2024
2 tasks done
add chgmult to Molecule repr
#340
opened Jun 19, 2024 by
loriab
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updated Jun 19, 2024
2 tasks done
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