Issues

• mannually increase maxfev

  zincware/MDSuite#605 · Filter by author hguo28 opened on Apr 23, 2024
  1

• update_user_args in NernstEinsteinIonicConductivity

  zincware/MDSuite#604 · Filter by author okunoyukihiro2 opened on Dec 21, 2023
  8

• PyPi Release

  zincware/MDSuite#601 · Filter by author PythonFZ opened on Jul 25, 2023
  

• Remote SQL (Analysis database)

  zincware/MDSuite#593 · Filter by author SamTov opened on Apr 25, 2023

• Update the headers of the files.

  zincware/MDSuite#590 · Filter by author PythonFZ opened on Feb 14, 2023

• update ruff excluded

  zincware/MDSuite#578 · Filter by author PythonFZ opened on Jan 23, 2023
  3

• requirement resolving could cause issues

  zincware/MDSuite#558 · Filter by author PythonFZ opened on Sep 20, 2022
  1

• Use conftest.py to simplify tests

  code-readabilityp3-low
  zincware/MDSuite#557 · Filter by author PythonFZ opened on Sep 2, 2022
  1

• Advanced particle unwrapping

  zincware/MDSuite#556 · Filter by author SamTov opened on Aug 26, 2022

• Update Documentation

  zincware/MDSuite#549 · Filter by author PythonFZ opened on Jul 29, 2022

• Write unittests for database scheme

  zincware/MDSuite#542 · Filter by author PythonFZ opened on Jul 21, 2022

• rename box_array to cell or box

  discussion
  zincware/MDSuite#539 · Filter by author PythonFZ opened on Jul 20, 2022
  1

  

• Use LJ published data for difficult tests

  zincware/MDSuite#529 · Filter by author SamTov opened on Jun 29, 2022

• Use Poetry for development

  discussion
  zincware/MDSuite#528 · Filter by author PythonFZ opened on Jun 29, 2022
  9

• Documentation - Read numpy data

  documentation
  zincware/MDSuite#523 · Filter by author PythonFZ opened on May 30, 2022
  1

• Make return values of calculators numpy arrays

  zincware/MDSuite#521 · Filter by author PythonFZ opened on May 11, 2022
  

• add h5py minimum version to requirements

  zincware/MDSuite#520 · Filter by author SamTov opened on May 9, 2022
  1

• Add additional isomorphism tests to molecular mapping.

  zincware/MDSuite#519 · Filter by author SamTov opened on Apr 21, 2022

• Use TQDM trange and postfix for better loading bars or move to richtext

  zincware/MDSuite#513 · Filter by author SamTov opened on Mar 17, 2022

• RDF issue that occasionally happens in the CI

  bugcalculatordata management
  zincware/MDSuite#504 · Filter by author PythonFZ opened on Feb 23, 2022
  1

  

• unit handling

  zincware/MDSuite#491 · Filter by author christophlohrmann opened on Feb 2, 2022
  1

• Species handling struggles with _

  bug
  zincware/MDSuite#490 · Filter by author PythonFZ opened on Jan 31, 2022
  3

• Remove legacy code

  zincware/MDSuite#487 · Filter by author PythonFZ opened on Jan 31, 2022
  4

• Database keys for multi-species calculators

  zincware/MDSuite#486 · Filter by author PythonFZ opened on Jan 31, 2022

• Not all calculators have auto doc strings in Jupyter

  zincware/MDSuite#483 · Filter by author SamTov opened on Jan 28, 2022
  1