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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[v0.2.3] - 2025-11-08

Authors

@ljwoods2

Changed

Added

Fixed

  • Changed signal handler method to accept arbitrary args to prevent error being raised in new jupyter version (Issue #116, PR #117)
  • Removed timeout changes during pause/resume for IMDv2 and IMv3 (Issue #96, PR #118)

Deprecated

Removed

[v0.2.2] - 2025-07-20

Authors

@hmacdope

Changed

Added

Fixed

  • removed a stray binary file that prevented conda-forge packaging (#103)

Deprecated

Removed

[v0.2.1] - 2025-07-20

Authors

@orbeckst

Changed

  • manual tests (tests/hpc_testing) were moved to docs/hpc_testing and are not included in the packaged distribution (issue #98, PR #100)

Added

Fixed

  • updated license string in package metadata (issue #97)

Deprecated

Removed

[v0.2.0] - 2025-07-18

Breaking change: The removal of the IMDReader and the associated streaming analysis functionality will break code (see issue #53). The IMDReader is being integrated into MDAnalysis and should be available in MDAnalysis release 2.10.0.

Authors

@amruthesht @ljwoods2 @hmacdope @jaclark5 @orbeckst

Changed

  • IMDReader removed from imdclient by @amruthesht in #54 (issue #53)
  • added support for Python 3.13 (issue #90)

Added

  • Updated installation instructions by @amruthesht in #74
  • MD engine links updated in IMDClient documentation by @amruthesht in #73
  • Testing: Parse input files for DT when not in traj by @ljwoods2 in #71

Fixed

  • updated deployment workflow to use latest pypa/gh-action-pypi-publish@v1.12.4 action (PR #78)

Deprecated

Removed

[v0.1.5-alpha] - 2025-06-24

Authors

@orbeckst @amruthesht @hcho38 @ljwoods2

Added

  • NAMD Testing with private image + Docs by @ljwoods2 in #46
  • Lammps usage docs by @ljwoods2 in #49
  • Instructions for various namd builds by @amruthesht in #51
  • chore: added client.py files and cleaned uo output data from examples by @amruthesht in #52
  • add codecov token to workflow by @orbeckst in #60
  • add sphinx.configuration for RTD by @orbeckst in #62
  • Updated CHANGELOG based on the release notes of IMDClient by @hcho38 in #67
  • IMD_TIME packet definitions modified by @amruthesht in #68

Changed

  • Run all simulation enegine tests regardless of failed tests by @amruthesht in #69

[v0.1.4] - 2024-12-13

Authors

@ljwoods2 @hcho38

Added

  • Simulation engine GPU + MPI testing by @ljwoods2 in #21
  • Add continue_after_disconnect option (wait packet implementation) by @ljwoods2 in #44
  • Reader test by @hcho38 in #16

[v0.1.3] - 2024-11-29

Authors

@ljwoods2 @orbeckst

Added

  • Docker by @ljwoods2 in #30

Fixed

  • Better error messages, Context manager by @ljwoods2 in #34

Changed

  • Renamed IMDREADER to IMD by @orbeckst in #38

[v0.1.2] - 2024-10-28

Authors

@ljwoods2

Added

  • Wait flag writeup by @ljwoods2 in #28

Fixed

  • URI, Docstring fixes by @ljwoods2 in #29

[v0.1.1] - 2024-10-14

Authors

@ljwoods2

Changed

  • Changed license from MIT to GPLv3 for compatibility with MDAnalysis by @ljwoods2 in #25

[v0.1.0] - 2024-10-13

Authors

@ljwoods2 @hcho38

Added

  • New order by @hcho38 in #14
  • Manual integration test tool by @ljwoods2 in #18
  • Installation instructions by @ljwoods2 in #19
  • New protocol writeup by @ljwoods2 in #17
  • Stackable, streamable analysis by @ljwoods2 in #20
  • Prepare CI for 0.1.0 release by @ljwoods2 in #22

Fixed

  • StreamReaderBase, GROMACS fixes by @ljwoods2 in #15

Changed

  • LAMMPS updates by @ljwoods2 in #13