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

Change Default Behavior of "fix_com" and "fix_orientation" Enhancement Project enhancement discussion
#336 by coltonbh was closed Apr 5, 2024
6
Inconsistent dependency versions for pint and numpy
#334 by TyBalduf was closed Feb 29, 2024
1
Molecule representation should include charge and multiplicity
#330 by awvwgk was closed Jun 21, 2024
1
Floating-point precision error in calculating angles
#324 by philipmnel was closed Sep 20, 2023
1
Links to changelogs in releases don't work
#319 by susilehtola was closed Aug 8, 2023
2
qcelemental does not build with Python 3.12
#313 by susilehtola was closed Jul 31, 2023
3
PubChem test fails
#306 by awvwgk was closed Mar 28, 2023
1
Molecule declares extras dictionary as Dict[str, Any] but value can be None
#303 by awvwgk was closed May 2, 2023
1
Accesing qc.models.Molecule.show()
#294 by VHchavez was closed Mar 29, 2023
7
Tests don't find py3Dmol
#293 by yurivict was closed Mar 29, 2023
4
CI workflow only enabled for master branch?
#258 by awvwgk was closed Mar 12, 2021
1
2
Allow generation of Fortran include or module file from NIST codata
#256 by awvwgk was closed Mar 14, 2021
1
3
Molecule masses from symbol issue
#225 by dgasmith was closed Jun 25, 2020
8
Conversion from bohr to angstrom does not work with CODATA2018
#215 by erikkjellgren was closed Mar 2, 2020
1
docs unit Mol wrong
#214 by loriab was closed Jun 25, 2020
Should molecular formulas be Hill-ordered?
#206 by mattwelborn was closed Feb 5, 2020
1
Build CPU names
#194 by mattwelborn was closed Jan 16, 2020
@mattwelborn
1
Flaky tests Bug Code execution error
#178 by dgasmith was closed Feb 5, 2020
1
4
INFO: no py38 Bug Code execution error
#176 by loriab was closed Jan 6, 2020
2
Codecov report combining Question Further information is requested Testing Testing bug or enhancement
#175 by dgasmith was closed Jan 7, 2020
3
Sparse Molecules Feature Adds a new feature to the project
#169 by dgasmith was closed Jan 16, 2020 v0.13.0
9
Nglview renders molecule incorrectly
#161 by mattwelborn was closed Nov 7, 2019
1
3
Clarify qcelemental/checkup_data/{physconst,periodictable}.py license
#159 by mbanck was closed Nov 4, 2019
1
1
Result --> SingleResult
#155 by loriab was closed Nov 12, 2019
14
Native Molecule Hashing
#154 by dgasmith was closed Nov 1, 2019
1
3
ProTip! What’s not been updated in a month: updated:<2024-05-23.