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24 Open 63 Closed
24 Open 63 Closed
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Issues list

[FEAT] Bubble errors up from workflows (or document how to debug errors) enhancement New feature or request good first issue Good for newcomers
#581 opened Oct 9, 2024 by lilyminium
1
Getting rid of data point if thermophysical data is not included
#578 opened Oct 1, 2024 by barmoral
AttributeError: Neither Quantity object nor its magnitude has attribute 'unit'. Did you mean: 'units'? in BuildCoordinatesPackmol("")
#567 opened Aug 24, 2024 by MiloszGrabski
4
tutorial04 - No module named 'forcebalance' needs-info Needs more information from user(s)
#538 opened Nov 3, 2023 by Artem10979
1
openff-evaluator conda installation problems needs-info Needs more information from user(s)
#529 opened Sep 25, 2023 by barmoral
3
unit needs-info Needs more information from user(s)
#518 opened Jul 17, 2023 by faranak1991
16
Tutorial01 needs-info Needs more information from user(s)
#514 opened Jul 11, 2023 by faranak1991
5
Pandas 2 breaks things dependencies Pull requests that update a dependency file
#506 opened Apr 4, 2023 by mattwthompson
4
Virtual sites missing from gradient calculations needs-info Needs more information from user(s)
#486 opened Dec 15, 2022 by jthorton
8
GPU usage with schema and merge orders
#431 opened Mar 8, 2022 by jaketanderson
[Request] allow evaluator to work with non-_TransformedDict dictionaries
#428 opened Feb 24, 2022 by lilyminium
[Request] Allow users to pass in the output of BaseDaskJobQueueBackend._get_extra_cluster_kwargs
#427 opened Feb 23, 2022 by lilyminium
Cannot roundtrip to/from pandas
#408 opened Nov 16, 2021 by lilyminium
Filtering w/o Pandas?
#407 opened Nov 16, 2021 by lilyminium
3
Progress bars?
#406 opened Nov 16, 2021 by lilyminium
1
Add tidy keyword to to_pandas?
#405 opened Nov 16, 2021 by lilyminium
Executable for SSH tunnelling?
#404 opened Nov 15, 2021 by lilyminium
Usage of daemon workers, dask config, and tests
#403 opened Nov 14, 2021 by lilyminium
checkmol URL has moved?
#397 opened Nov 5, 2021 by lilyminium
2
ThermoML interface likely broken
#396 opened Nov 3, 2021 by mattwthompson
19
from_pandas and from_json methods of PhysicalPropertyDataSet object return different objects
#377 opened Sep 14, 2021 by ocmadin
2
Calculate density expectation as M/<V> instead of M<1/V>
#283 opened Oct 13, 2020 by mrshirts
1
Replace the internal AttributeXXX classes with attrs enhancement New feature or request refactor
#226 opened Apr 9, 2020 by dotsdl
@dotsdl
1
Can we standardize small molecule force field parameterization through SystemGenerator? enhancement New feature or request
#188 opened Feb 5, 2020 by jchodera
@SimonBoothroyd
2
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