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NewtonNet model settings do not always get correctly passed to Something isn't working
_add_stdev_and_hess
or _get_hessian
bug
#2209
opened Jun 5, 2024 by
Andrew-S-Rosen
Have the Q-Chem calculator inherit from Things to tidy up that are otherwise kind of boring
GenericFileIOCalculator
housekeeping
#2208
opened Jun 4, 2024 by
Andrew-S-Rosen
Ensure New feature or request
PARSL_MPI_PREFIX
is resolved for all MPI calculators
enhancement
#2203
opened Jun 3, 2024 by
Andrew-S-Rosen
Covalent tests are substantially slower in the test suite
github_actions
Pull requests that update GitHub Actions code
#2193
opened May 31, 2024 by
Andrew-S-Rosen
The function signature when supplying Things to tidy up that are otherwise kind of boring
parsl_resource_specification
is hacky
housekeeping
#2168
opened May 22, 2024 by
Andrew-S-Rosen
Improve dynamic changing of New feature or request
help wanted
high-priority
SETTINGS
parameters for decorated functions with active workflow engines
enhancement
#2147
opened May 14, 2024 by
Andrew-S-Rosen
Remove unnecessary Things to tidy up that are otherwise kind of boring
tests
monkeypatch.chdir
calls on tests
good-first-issue
housekeeping
#2134
opened May 12, 2024 by
Andrew-S-Rosen
Update matgl version in test suite
github_actions
Pull requests that update GitHub Actions code
#2129
opened May 12, 2024 by
Andrew-S-Rosen
Parsl: Switch to Improvements or additions to documentation
high-priority
MPIExecutor
in the tutorials for MPI tasks
documentation
#2116
opened May 11, 2024 by
Andrew-S-Rosen
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
Make the espresso calculator compatible with the Parsl environment variables
enhancement
New feature or request
#2076
opened May 6, 2024 by
tomdemeyere
Better handling of Prefect __getitem__ calls
enhancement
New feature or request
help wanted
#2070
opened Apr 30, 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
Don't show docstrings in documentation for Improvements or additions to documentation
help wanted
module-attribute
s
documentation
#1975
opened Apr 3, 2024 by
Andrew-S-Rosen
Add more MLPs: ALIGN-FF, NequIP, GAP, DP, and FLARE
enhancement
New feature or request
good-first-issue
#1940
opened Mar 25, 2024 by
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
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 Something isn't working
customize_funcs()
with Dask to update the parameters of a @flow
or @subflow
bug
#1865
opened Mar 9, 2024 by
Andrew-S-Rosen
Ensure all
with pytest.raises()
checks in the test suite have an associated match
good-first-issue
tests
#1708
opened Feb 15, 2024 by
Andrew-S-Rosen
Proposal: add xml reader for espresso
enhancement
New feature or request
Espresso
#1614
opened Jan 24, 2024 by
tomdemeyere
Add some general, ASE-based MD compute jobs
enhancement
New feature or request
help wanted
New Recipe
#1577
opened Jan 19, 2024 by
Andrew-S-Rosen
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
Bug risk: If a calculator re-orders atom indices, Something isn't working
run_calc
will raise an error if a geom_file
is provided
bug
#1544
opened Jan 15, 2024 by
Andrew-S-Rosen
Add recipes for RASPA
enhancement
New feature or request
help wanted
New Recipe
#1533
opened Jan 14, 2024 by
Andrew-S-Rosen
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Updated in the last three days: updated:>2024-06-01.