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65 Open 93 Closed
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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outdated files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
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