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Molecule representation should include charge and multiplicity
#330
opened Oct 30, 2023 by
awvwgk
updated Jun 25, 2024
PSA: pubchem loose (name_type=word) searches failing
#339
opened Jun 19, 2024 by
loriab
updated Jun 19, 2024
PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack
#323
opened Aug 30, 2023 by
loriab
updated Jun 19, 2024
Class inheritance diagram not rendering
#333
opened Jan 29, 2024 by
mattwthompson
updated Jan 29, 2024
Floating point number allowed for molecular charge but not molecular multiplicity
#317
opened Aug 3, 2023 by
awvwgk
updated Aug 8, 2023
Include extras in get_hash function of Molecule
#316
opened Aug 2, 2023 by
awvwgk
updated Aug 2, 2023
BaseSettings has moved to a new package pydantic-settings
#312
opened Jul 4, 2023 by
shivupa
updated Aug 1, 2023
Make more generalized procedure models
Enhancement
Project enhancement discussion
#18
opened Jan 24, 2019 by
Lnaden
updated Mar 29, 2023
Reconstructing the wavefunction density from orbitals
#248
opened Jan 15, 2021 by
dotsdl
updated Feb 21, 2023
Make basis set optional in WavefunctionProperties
#302
opened Feb 15, 2023 by
awvwgk
updated Feb 15, 2023
Setup qcel.models.Molecule with non-contiguous fragments
#298
opened Nov 8, 2022 by
awvwgk
updated Nov 13, 2022
[DISCUSSION] Reduce redundancy in model specifications
#264
opened May 20, 2021 by
coltonbh
updated Apr 1, 2022
Mass validation & mtol
invalid
This doesn't seem right
#262
opened Apr 28, 2021 by
anabiman
updated Apr 28, 2021
Additional tensorial properties: polarizabilities, property tensors
#241
opened Sep 24, 2020 by
bgpeyton
updated Jan 29, 2021
Element 118 is missing from the data tables
#245
opened Oct 18, 2020 by
kjelljorner
updated Oct 19, 2020
Molecule.to_file() should support file-like objects
#219
opened Mar 4, 2020 by
jchodera
updated Mar 5, 2020
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