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Issues list

Non-contiguous Fragments
#5 opened Oct 16, 2018 by dgasmith updated Nov 5, 2018
1
Molecule Hashable
#89 opened Aug 10, 2019 by dgasmith updated Aug 10, 2019
add center_of_mass function Good First Issue Issues that are friendly to first time contributors
#108 opened Aug 14, 2019 by loriab updated Aug 14, 2019
ProtoModel.parse_raw should try everything if encoding==None
#113 opened Aug 15, 2019 by mattwelborn updated Aug 15, 2019
dev wishlist
#134 opened Sep 19, 2019 by loriab updated Sep 19, 2019
5 tasks
json files referenced in nist_data/README.md no longer available?
#158 opened Nov 2, 2019 by mbanck updated Nov 2, 2019
1
Test errors on Fedora rawhide
#185 opened Jan 8, 2020 by susilehtola updated Jan 8, 2020
2
Scrape more intel cpus
#188 opened Jan 11, 2020 by mattwelborn updated Jan 11, 2020
symmetry in qca
#193 opened Jan 14, 2020 by loriab updated Jan 14, 2020
hbar in constants
#198 opened Jan 20, 2020 by loriab updated Jan 21, 2020
4
Molecule.to_file() should support file-like objects
#219 opened Mar 4, 2020 by jchodera updated Mar 5, 2020
1
Adding Common Thermochemistry Functions
#232 opened Aug 12, 2020 by WardLT updated Aug 13, 2020
@WardLT
3
Clarify NIST license
#136 opened Sep 22, 2019 by mbanck updated Aug 30, 2020
6
Element 118 is missing from the data tables
#245 opened Oct 18, 2020 by kjelljorner updated Oct 19, 2020
2
Additional tensorial properties: polarizabilities, property tensors
#241 opened Sep 24, 2020 by bgpeyton updated Jan 29, 2021
pytest requires certifi
#247 opened Jan 10, 2021 by mbanck updated Jan 30, 2021
5
Mass validation & mtol invalid This doesn't seem right
#262 opened Apr 28, 2021 by anabiman updated Apr 28, 2021
4
[DISCUSSION] Reduce redundancy in model specifications
#264 opened May 20, 2021 by coltonbh updated Apr 1, 2022
1
9
Unsuccessful atom mapping attempts
#270 opened Aug 22, 2021 by alongd updated Sep 13, 2022
4
Setup qcel.models.Molecule with non-contiguous fragments
#298 opened Nov 8, 2022 by awvwgk updated Nov 13, 2022
1
5
Make basis set optional in WavefunctionProperties
#302 opened Feb 15, 2023 by awvwgk updated Feb 15, 2023
Reconstructing the wavefunction density from orbitals
#248 opened Jan 15, 2021 by dotsdl updated Feb 21, 2023
1
Add a citation file?
#282 opened Nov 15, 2021 by lilyminium updated Mar 29, 2023
@coltonbh
3
Make more generalized procedure models Enhancement Project enhancement discussion
#18 opened Jan 24, 2019 by Lnaden updated Mar 29, 2023
1
rejigger errors
#43 opened Mar 7, 2019 by loriab updated Mar 29, 2023
1
ProTip! Follow long discussions with comments:>50.