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60 Open 238 Closed
60 Open 238 Closed
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Issues list

mannually increase maxfev
#605 opened Apr 23, 2024 by hguo28
1
update_user_args in NernstEinsteinIonicConductivity
#604 opened Dec 21, 2023 by okunoyukihiro2
8
PyPi Release
#601 opened Jul 25, 2023 by PythonFZ
@PythonFZ
Remote SQL (Analysis database)
#593 opened Apr 25, 2023 by SamTov
Update the headers of the files.
#590 opened Feb 14, 2023 by PythonFZ
update ruff excluded
#578 opened Jan 23, 2023 by PythonFZ
1
3
requirement resolving could cause issues
#558 opened Sep 20, 2022 by PythonFZ
1
Use conftest.py to simplify tests code-readability Changes that help the readability of the code. p3-low Should be done in time.
#557 opened Sep 2, 2022 by PythonFZ
1
Advanced particle unwrapping
#556 opened Aug 26, 2022 by SamTov
Update Documentation
#549 opened Jul 29, 2022 by PythonFZ
6 tasks
Write unittests for database scheme
#542 opened Jul 21, 2022 by PythonFZ
rename box_array to cell or box discussion A general discussion point
#539 opened Jul 20, 2022 by PythonFZ
@SamTov @christophlohrmann
1
Use LJ published data for difficult tests
#529 opened Jun 29, 2022 by SamTov
1
Use Poetry for development discussion A general discussion point
#528 opened Jun 29, 2022 by PythonFZ
1
9
Documentation - Read numpy data documentation Improvements or additions to documentation
#523 opened May 30, 2022 by PythonFZ
1
Make return values of calculators numpy arrays
#521 opened May 11, 2022 by PythonFZ
@PythonFZ
add h5py minimum version to requirements
#520 opened May 9, 2022 by SamTov
1
Add additional isomorphism tests to molecular mapping.
#519 opened Apr 21, 2022 by SamTov
Use TQDM trange and postfix for better loading bars or move to richtext
#513 opened Mar 17, 2022 by SamTov
RDF issue that occasionally happens in the CI bug Something isn't working calculator Issue with calculator data management Issue with data management
#504 opened Feb 23, 2022 by PythonFZ
@SamTov
1
unit handling
#491 opened Feb 2, 2022 by christophlohrmann
1
Species handling struggles with _ bug Something isn't working
#490 opened Jan 31, 2022 by PythonFZ
3
Remove legacy code
#487 opened Jan 31, 2022 by PythonFZ
4
Database keys for multi-species calculators
#486 opened Jan 31, 2022 by PythonFZ
Not all calculators have auto doc strings in Jupyter
#483 opened Jan 28, 2022 by SamTov
1
ProTip! Exclude everything labeled bug with -label:bug.