Published April 5, 2024 | Version 0.7.0
Software Open

spyrmsd

Creators

Description

Version 0.7.0

Date: 05/04/2024 Contributors: @RMeli, @takluyver, @Jnelen

Added

  • Support for rustworkx graph library [PR 111 | @RMeli]
  • Functionality to manually select the backend from CLI [PR #108 | @RMeli]
  • Functionality to manually select the backend [PR #107 | @Jnelen]
  • Python 3.12 to CI [PR #102 | @RMeli]
  • macOS M1 (macoOS-14) to CI [PR #102 | @RMeli]

Changed

  • Molecular graphs cache to cache by backend [PR #107 | @Jnelen]
  • Python build system to use flit_core directly [PR #103 | @takluyver]
  • Minimum version of Python to 3.9 (to reduce CI matrix) [PR #102 | @RMeli]

Fixed

  • Failing tests with pytest=8.0.0 [PR #101 | @RMeli]

Improved

  • Messages for NotImplementedError exceptions [PR #90 | @RMeli]

Removed

  • .gitattributes and .lgtm.yaml stale files
  • versioneer [PR #91 | @RMeli]

Notes

If you use this software, please cite it as below.

Files

RMeli/spyrmsd-0.7.0.zip

Files (293.0 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/RMeli/spyrmsd/tree/0.7.0 (URL)