Skip to content

Issues: RagnarB83/ash

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
48 Open 64 Closed
48 Open 64 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

QMMM theory combined with NEB-TS
#423 by cn-lugen was closed Jun 27, 2024
4
Request for Assistance: Detailed MM Energy Components in QM/MM Single-Point Energy Calculations
#421 by cn-lugen was closed Jun 20, 2024
4
ASH:MM part of QM/MM
#420 by MilesYyh was closed May 29, 2024
4
Running NEB with mofilesdir through Knarr interface
#419 by Lisa-Phan was closed Jun 8, 2024
8
Relaxed scan results for a dihedral angle are unphysical
#417 by Lactoria-cornuta was closed Apr 26, 2024
2
🧹 Cleanup files and structure
#394 by Anselmoo was closed Jan 26, 2024
1
2
A wrong message about XTB
#379 by kol0760 was closed May 24, 2023
1
geomeTRIC Attribute error
#373 by erfantoloue was closed May 26, 2023
9
NWChem interface
#371 by RagnarB83 was closed May 6, 2023
1
PySCF interface: ECP support
#370 by mkrompiec was closed Mar 22, 2023
3
PySCF interface: newton converger
#369 by mkrompiec was closed Mar 23, 2023
5
ROHF/ROKS support in PySCF interface
#368 by mkrompiec was closed Mar 22, 2023
2
PySCF interface: general overhaul needs-testing
#366 by RagnarB83 was closed Feb 11, 2024
5 of 7 tasks
4
Add dispersion corrections to PySCF interface documentation-needed needs-testing
#365 by mkrompiec was closed May 6, 2023
2
Pyscf does not work in parallel
#364 by mkrompiec was closed Mar 23, 2023
6
OpenMM_Modeller + first MD tools
#363 by RagnarB83 was closed May 6, 2023
DMRG-pyscf interface
#359 by RagnarB83 was closed Feb 11, 2024
OpenMM 8.0
#358 by RagnarB83 was closed Jan 22, 2024
QRRHO
#353 by RagnarB83 was closed Dec 18, 2022
1
geometric update
#347 by RagnarB83 was closed Feb 11, 2024
QUICK interface
#346 by RagnarB83 was closed Nov 19, 2022
Reaction_Highlevel_Analysis and Reaction_FCI_Analysis
#345 by RagnarB83 was closed Nov 8, 2022
linear check
#344 by RagnarB83 was closed Sep 28, 2022
1
Consistent return of job-functions
#343 by RagnarB83 was closed May 6, 2023
1
Hessian assembly for large systems
#341 by RagnarB83 was closed Sep 6, 2022
ProTip! Mix and match filters to narrow down what you’re looking for.