Skip to content

Issues: MolSSI/QCSchema

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
24 Open 12 Closed
24 Open 12 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
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

Units and conversion factors
#30 opened Dec 15, 2017 by BobHanson updated Feb 5, 2025
2
How to represent periodic systems in QCSchema?
#86 opened Jun 10, 2024 by aizvorski updated Jun 10, 2024
2
How to store gradients and hessians?
#85 opened Jun 10, 2024 by aizvorski updated Jun 10, 2024
1
C-compatible QCSchema implementation
#82 opened Jan 20, 2022 by awvwgk updated Jul 18, 2023
7
Keeping QCSchema in sync with QCElemental
#68 opened Jan 23, 2020 by mattwelborn updated Jun 10, 2022
1
20
QCSchema with PBC?
#66 opened Sep 17, 2019 by awvwgk updated Jan 21, 2022
22
Additional tensorial properties: pair with QCEl#241
#78 opened Sep 24, 2020 by bgpeyton updated Nov 12, 2020
2
multipole storage
#70 opened Mar 3, 2020 by loriab updated Sep 24, 2020
3
Charges (AKA populations) enhancement
#67 opened Dec 2, 2019 by mattwelborn updated Dec 2, 2019
2
Detailed molecular basis set specification (output of a calculation, not input)
#12 opened Aug 18, 2017 by tovrstra updated Oct 3, 2019
38
Reserved Fields
#7 opened Aug 1, 2017 by loriab updated Apr 23, 2019
10
Basis issue orderings
#45 opened Apr 23, 2018 by vivacebelles updated Feb 22, 2019
5
ordering of lists in Molecule schema
#55 opened Oct 23, 2018 by loriab updated Oct 30, 2018
10
molecule extensions for zmat and efp
#52 opened Oct 18, 2018 by loriab updated Oct 18, 2018
Request wavefunction data returns
#38 opened Mar 30, 2018 by dgasmith updated Apr 12, 2018
11
Chemical identity information for non-QM packages
#35 opened Jan 16, 2018 by davidlmobley updated Apr 5, 2018
35
Multi-method properties
#39 opened Mar 30, 2018 by dgasmith updated Mar 30, 2018
8
Multiple conformations in a single file?
#34 opened Jan 6, 2018 by leeping updated Jan 27, 2018
16
How to represent large arrays
#15 opened Aug 18, 2017 by tovrstra updated Dec 22, 2017
17
QC-JSON working prototype -- Jmol
#32 opened Dec 15, 2017 by BobHanson updated Dec 18, 2017
3
Versioning Issues
#27 opened Dec 1, 2017 by dgasmith updated Dec 1, 2017
Add item to "existing JSON efforts"
#18 opened Oct 11, 2017 by mkhorton updated Nov 7, 2017
5
CSI JSON-LD
#19 opened Oct 11, 2017 by bwang2453 updated Oct 11, 2017
Geometry unit conversion factor
#8 opened Aug 1, 2017 by loriab updated Aug 31, 2017
10
ProTip! Exclude everything labeled bug with -label:bug.