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Issues list

Adding Common Thermochemistry Functions
#232 opened Aug 12, 2020 by WardLT
@WardLT
3
rejigger errors
#43 opened Mar 7, 2019 by loriab
1
Molecule Hashable
#89 opened Aug 10, 2019 by dgasmith
add center_of_mass function Good First Issue Issues that are friendly to first time contributors
#108 opened Aug 14, 2019 by loriab
ProtoModel.parse_raw should try everything if encoding==None
#113 opened Aug 15, 2019 by mattwelborn
dev wishlist
#134 opened Sep 19, 2019 by loriab
5 tasks
Clarify NIST license
#136 opened Sep 22, 2019 by mbanck
6
json files referenced in nist_data/README.md no longer available?
#158 opened Nov 2, 2019 by mbanck
1
Test errors on Fedora rawhide
#185 opened Jan 8, 2020 by susilehtola
2
Scrape more intel cpus
#188 opened Jan 11, 2020 by mattwelborn
symmetry in qca
#193 opened Jan 14, 2020 by loriab
hbar in constants
#198 opened Jan 20, 2020 by loriab
4
Non-contiguous Fragments
#5 opened Oct 16, 2018 by dgasmith
1
Molecule.to_file() should support file-like objects
#219 opened Mar 4, 2020 by jchodera
1
Additional tensorial properties: polarizabilities, property tensors
#241 opened Sep 24, 2020 by bgpeyton
Element 118 is missing from the data tables
#245 opened Oct 18, 2020 by kjelljorner
2
pytest requires certifi
#247 opened Jan 10, 2021 by mbanck
5
Reconstructing the wavefunction density from orbitals
#248 opened Jan 15, 2021 by dotsdl
1
Mass validation & mtol invalid This doesn't seem right
#262 opened Apr 28, 2021 by anabiman
4
[DISCUSSION] Reduce redundancy in model specifications
#264 opened May 20, 2021 by coltonbh
1
9
Unsuccessful atom mapping attempts
#270 opened Aug 22, 2021 by alongd
4
Add a citation file?
#282 opened Nov 15, 2021 by lilyminium
@coltonbh
3
Setup qcel.models.Molecule with non-contiguous fragments
#298 opened Nov 8, 2022 by awvwgk
1
5
Make basis set optional in WavefunctionProperties
#302 opened Feb 15, 2023 by awvwgk
PSA: pubchem loose (name_type=word) searches failing
#339 opened Jun 19, 2024 by loriab
1
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