Skip to content

Issues: MolSSI/QCElemental

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Clear current search query, filters, and sorts
31 Open 47 Closed
31 Open 47 Closed
Author
Filter by author
Label
Filter by label
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Milestones
Filter by milestone
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

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
Scrape more intel cpus
#188 opened Jan 11, 2020 by mattwelborn
symmetry in qca
#193 opened Jan 14, 2020 by loriab
Additional tensorial properties: polarizabilities, property tensors
#241 opened Sep 24, 2020 by bgpeyton
Make basis set optional in WavefunctionProperties
#302 opened Feb 15, 2023 by awvwgk
Include extras in get_hash function of Molecule
#316 opened Aug 2, 2023 by awvwgk
PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack
#323 opened Aug 30, 2023 by loriab
Class inheritance diagram not rendering
#333 opened Jan 29, 2024 by mattwthompson
Non-contiguous Fragments
#5 opened Oct 16, 2018 by dgasmith
1
Make more generalized procedure models Enhancement Project enhancement discussion
#18 opened Jan 24, 2019 by Lnaden
1
rejigger errors
#43 opened Mar 7, 2019 by loriab
1
json files referenced in nist_data/README.md no longer available?
#158 opened Nov 2, 2019 by mbanck
1
Molecule.to_file() should support file-like objects
#219 opened Mar 4, 2020 by jchodera
1
Reconstructing the wavefunction density from orbitals
#248 opened Jan 15, 2021 by dotsdl
1
Floating point number allowed for molecular charge but not molecular multiplicity
#317 opened Aug 3, 2023 by awvwgk
1
1
PSA: pubchem loose (name_type=word) searches failing
#339 opened Jun 19, 2024 by loriab
1
Test errors on Fedora rawhide
#185 opened Jan 8, 2020 by susilehtola
2
Element 118 is missing from the data tables
#245 opened Oct 18, 2020 by kjelljorner
2
Adding Common Thermochemistry Functions
#232 opened Aug 12, 2020 by WardLT
@WardLT
3
Add a citation file?
#282 opened Nov 15, 2021 by lilyminium
@coltonbh
3
hbar in constants
#198 opened Jan 20, 2020 by loriab
4
Mass validation & mtol invalid This doesn't seem right
#262 opened Apr 28, 2021 by anabiman
4
ProTip! Exclude everything labeled bug with -label:bug.