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31 Open 49 Closed
31 Open 49 Closed
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Issues list

error handling in v2 QCSchema v2
#356 opened Oct 30, 2024 by loriab
1
Support specifying general contraction schemes in the basis set
#351 opened Sep 18, 2024 by awvwgk
PSA: pubchem loose (name_type=word) searches failing
#339 opened Jun 19, 2024 by loriab
2
PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack QCSchema v2
#323 opened Aug 30, 2023 by loriab
5
Floating point number allowed for molecular charge but not molecular multiplicity
#317 opened Aug 3, 2023 by awvwgk
2
1
Include extras in get_hash function of Molecule
#316 opened Aug 2, 2023 by awvwgk
BaseSettings has moved to a new package pydantic-settings
#312 opened Jul 4, 2023 by shivupa
5
Make basis set optional in WavefunctionProperties
#302 opened Feb 15, 2023 by awvwgk
Setup qcel.models.Molecule with non-contiguous fragments
#298 opened Nov 8, 2022 by awvwgk
1
5
Unsuccessful atom mapping attempts
#270 opened Aug 22, 2021 by alongd
4
[DISCUSSION] Reduce redundancy in model specifications
#264 opened May 20, 2021 by coltonbh
1
9
Mass validation & mtol invalid This doesn't seem right
#262 opened Apr 28, 2021 by anabiman
4
Reconstructing the wavefunction density from orbitals
#248 opened Jan 15, 2021 by dotsdl
1
pytest requires certifi
#247 opened Jan 10, 2021 by mbanck
5
Element 118 is missing from the data tables
#245 opened Oct 18, 2020 by kjelljorner
2
Additional tensorial properties: polarizabilities, property tensors
#241 opened Sep 24, 2020 by bgpeyton
Adding Common Thermochemistry Functions
#232 opened Aug 12, 2020 by WardLT
@WardLT
3
Molecule.to_file() should support file-like objects
#219 opened Mar 4, 2020 by jchodera
1
hbar in constants
#198 opened Jan 20, 2020 by loriab
4
symmetry in qca
#193 opened Jan 14, 2020 by loriab
Scrape more intel cpus
#188 opened Jan 11, 2020 by mattwelborn
Test errors on Fedora rawhide
#185 opened Jan 8, 2020 by susilehtola
2
json files referenced in nist_data/README.md no longer available?
#158 opened Nov 2, 2019 by mbanck
1
Clarify NIST license
#136 opened Sep 22, 2019 by mbanck
6
dev wishlist
#134 opened Sep 19, 2019 by loriab
5 tasks
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