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Issues list

Molecule representation should include charge and multiplicity
#330 opened Oct 30, 2023 by awvwgk updated Jun 25, 2024
1
1
PSA: pubchem loose (name_type=word) searches failing
#339 opened Jun 19, 2024 by loriab updated Jun 19, 2024
1
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
1
1
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
5
rejigger errors
#43 opened Mar 7, 2019 by loriab updated Mar 29, 2023
1
Add a citation file?
#282 opened Nov 15, 2021 by lilyminium updated Mar 29, 2023
@coltonbh
3
Reconstructing the wavefunction density from orbitals
#248 opened Jan 15, 2021 by dotsdl updated Feb 21, 2023
1
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
1
5
Unsuccessful atom mapping attempts
#270 opened Aug 22, 2021 by alongd updated Sep 13, 2022
4
[DISCUSSION] Reduce redundancy in model specifications
#264 opened May 20, 2021 by coltonbh updated Apr 1, 2022
1
9
pytest requires certifi
#247 opened Jan 10, 2021 by mbanck updated Jan 30, 2021
5
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
2
Clarify NIST license
#136 opened Sep 22, 2019 by mbanck updated Aug 30, 2020
6
Adding Common Thermochemistry Functions
#232 opened Aug 12, 2020 by WardLT updated Aug 13, 2020
@WardLT
3
Molecule.to_file() should support file-like objects
#219 opened Mar 4, 2020 by jchodera updated Mar 5, 2020
1
hbar in constants
#198 opened Jan 20, 2020 by loriab updated Jan 21, 2020
4
symmetry in qca
#193 opened Jan 14, 2020 by loriab updated Jan 14, 2020
Scrape more intel cpus
#188 opened Jan 11, 2020 by mattwelborn updated Jan 11, 2020
Test errors on Fedora rawhide
#185 opened Jan 8, 2020 by susilehtola updated Jan 8, 2020
2
json files referenced in nist_data/README.md no longer available?
#158 opened Nov 2, 2019 by mbanck updated Nov 2, 2019
1
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