Skip to content

Issues: libAtoms/workflow

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

65 Open 93 Closed
65 Open 93 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

docs updates
#347 opened Nov 7, 2024 by bernstei
2 tasks
passing different kwargs on autoparallelized minima hopping
#337 opened Aug 28, 2024 by jungsdao
reconsider complex env-var dict mechanism for associating autopara info with specific function calls
#318 opened Jun 14, 2024 by bernstei
Update Calculators to work with ASE v3.23 Profiles
#314 opened Jun 4, 2024 by gelzinyte
6 tasks done
15
autoparallelization for GPU job.
#278 opened Jan 4, 2024 by jungsdao
1
multi-step calculations for DFT
#274 opened Dec 18, 2023 by bernstei
[feature request] add density coloring to parity plots
#272 opened Dec 1, 2023 by bernstei
Force error evaluation
#271 opened Nov 29, 2023 by jungsdao
3
where possible, use version of fitting script that corresponds to imported module
#268 opened Oct 23, 2023 by bernstei
autoparallelized wfl is slower than GNU parallel.
#266 opened Sep 26, 2023 by jungsdao
8
Global optimization of surface adsorbates.
#263 opened Aug 30, 2023 by jungsdao
3
Recover after error
#257 opened Aug 16, 2023 by Felixrccs
12
Add ACE fitting example to the docs
#246 opened May 25, 2023 by gelzinyte
LAMMPs interface/ example
#244 opened Apr 19, 2023 by Felixrccs
10
Rename at_filter -> filter_func in wfl.select.simple.by_bool_function to match paper examples
#243 opened Apr 19, 2023 by gelzinyte
outdated files
#237 opened Apr 5, 2023 by gelzinyte
1
Update ORCA to work with "Profile" update on ASE gitlab
#235 opened Apr 5, 2023 by gelzinyte
ConfigSet from arbitrary iterable & subscriptable ConfigSet enhancement (not new) improving existing functionality
#229 opened Mar 7, 2023 by gelzinyte
1
Handle conflict when combining multiprocessing.pool and OpenMP
#227 opened Mar 6, 2023 by simonwengert
Help with ACE fitting
#224 opened Mar 1, 2023 by gelzinyte
9
Add errors/plots example to documentation
#223 opened Feb 15, 2023 by gelzinyte
@gelzinyte
Multistage gap fit Turbo_SOAP
#219 opened Jan 30, 2023 by Felixrccs
2
wfl eval ace fails
#193 opened Dec 1, 2022 by bernstei
1
1
RemoteInfo should go with ExPyRe
#189 opened Nov 22, 2022 by gelzinyte
6
decide how to refer to this package in the docs
#186 opened Nov 11, 2022 by bernstei
ProTip! no:milestone will show everything without a milestone.