v2.2.0

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

• @plopezrios made their first contribution in #74

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