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@q-posev q-posev released this 03 Jun 07:59
· 377 commits to master since this release

TREXIO v2.2.0 Release Notes

This is the official release 2.2.0 of the TREXIO library

What's Changed

  • Add inquire functionality by @q-posev in #75
  • Build and ISO_C_BINDING fixes by @plopezrios in #74 and #77
  • Add trexio_info function by @q-posev in #78
  • Add unsafe open mode by @q-posev in #79
  • Add auto backend by @q-posev in #80
  • refactor trexio_text_read_group set of functions to read data in an arbitrary order by @q-posev in #82
  • Debian packaging by @q-posev in #84
  • Pseudo by @scemama in #86
  • Electron coordinates by @scemama in #89
  • Add I/O for determinants by @q-posev in #91
  • Add ingredients for periodic calculations by @q-posev in #92
  • Fix backwards incompatibilities in both back ends
  • Added dim_readonly data type for read-only dimensions
  • Added support for Python context manager for trexio.File (see with ... as ... statements)
  • Switch to pytest for unit testing in Python

New Contributors

Contributors

A total of 3 people contributed to this release.

  • Anthony Scemama
  • Evgeny Posenitskiy
  • Pablo Lopez Rios

Full Changelog: v2.1.0...v2.2.0