Skip to content

Issues: Quantum-Accelerators/quacc

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

36 Open 383 Closed
36 Open 383 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
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

Allow customizable post-processing parameters and improve results accessibility for phonopy flows
#2510 opened Oct 23, 2024 by tomdemeyere
Failed in redecorating ESPRESSO_PARALLEL_CMD with jobflow
#2501 opened Oct 17, 2024 by yw-fang
2
Remove hacked Prefect functions to upstream Prefect
#2473 opened Sep 19, 2024 by Andrew-S-Rosen
Long import times enhancement New feature or request good-first-issue help wanted
#2437 opened Aug 20, 2024 by Andrew-S-Rosen
Add support for more foundation models enhancement New feature or request good-first-issue
#2429 opened Aug 17, 2024 by Andrew-S-Rosen
Meta-issue on Parsl functionalities with QuAcc
#2419 opened Aug 13, 2024 by tomdemeyere
3 tasks
3
[Proposal] store a unique hash to identify calculations enhancement New feature or request
#2409 opened Aug 10, 2024 by tomdemeyere
1
[Proposal]: Better handling of MD-type jobs where a termination may not be a failure enhancement New feature or request
#2408 opened Aug 10, 2024 by tomdemeyere
1
Add support for HarmonicThermo thermo treatment in TBLite's frequency calculation enhancement New feature or request
#2371 opened Jul 29, 2024 by Andrew-S-Rosen
Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc NewtonNet Q-Chem
#2324 opened Jul 2, 2024 by samblau
1
Add a documentation section for advanced job patterns documentation Improvements or additions to documentation
#2300 opened Jun 24, 2024 by Andrew-S-Rosen
Add setup/usage instructions for jobflow-remote documentation Improvements or additions to documentation
#2259 opened Jun 15, 2024 by Andrew-S-Rosen
NewtonNet model settings do not always get correctly passed to _add_stdev_and_hess or _get_hessian bug Something isn't working
#2209 opened Jun 5, 2024 by Andrew-S-Rosen
1
Ensure PARSL_MPI_PREFIX is resolved for all MPI calculators enhancement New feature or request help wanted
#2203 opened Jun 3, 2024 by Andrew-S-Rosen
Fix slowdown of Covalent in test suite github_actions Pull requests that update GitHub Actions code good-first-issue help wanted
#2193 opened May 31, 2024 by Andrew-S-Rosen
The function signature when supplying parsl_resource_specification is hacky housekeeping Things to tidy up that are otherwise kind of boring
#2168 opened May 22, 2024 by Andrew-S-Rosen
Parsl: Switch to MPIExecutor in the tutorials for MPI tasks documentation Improvements or additions to documentation help wanted high-priority
#2116 opened May 11, 2024 by Andrew-S-Rosen
1
Add GULP 6.2 to Jenkins suite github_actions Pull requests that update GitHub Actions code tests
#2114 opened May 10, 2024 by Andrew-S-Rosen
Add support for the new MP 2024 workflows to VASP enhancement New feature or request
#2019 opened Apr 20, 2024 by Andrew-S-Rosen
1
@Andrew-S-Rosen
Re-enable the tests for VASP recipes on Windows in GitHub Actions CI github_actions Pull requests that update GitHub Actions code help wanted tests
#1920 opened Mar 20, 2024 by Andrew-S-Rosen
1
The VASP recipes are the only ones with relax_cell = True as default VASP
#1887 opened Mar 17, 2024 by Andrew-S-Rosen
Bug risk: Using customize_funcs() with Dask to update the parameters of a @flow or @subflow bug Something isn't working
#1865 opened Mar 9, 2024 by Andrew-S-Rosen
1
Have workflow engine test suites run all flows tests
#1743 opened Feb 22, 2024 by Andrew-S-Rosen
Proposal: add xml reader for espresso enhancement New feature or request Espresso
#1614 opened Jan 24, 2024 by tomdemeyere
4
Add ONETEP to Jenkins test suite github_actions Pull requests that update GitHub Actions code tests
#1560 opened Jan 16, 2024 by Andrew-S-Rosen
ProTip! What’s not been updated in a month: updated:<2024-11-25.