v1.4.0
What's Changed
- Adding band structure parser for cp2k version 8.1. by @hdsassnick in #126
- K-points: set FULL_GRID to false by @yakutovicha in #128
- pre-commit: normalize config to top-level-map by @dev-zero in #132
- parser: add the cp2k-output-tools parser by @dev-zero in #133
- Make gdt and cp2k-output-tools a hard-dependency by @dev-zero in #135
- Parse pbc from/to structure-node by @hdsassnick in #130
- speedup ci setup by @ltalirz in #138
- gdt-support: fix adding KIND sections for different sites by @dev-zero in #136
- bump pytest version to 6 by @ltalirz in #140
- datatype_helpers: fix POTENTIAL keyword by @dev-zero in #145
- utils/parser/bands: avoid duplicated KPs by @dev-zero in #148
- bands: tested with cp2k 7.1 and 8.2, fixed possible issue with 8.1 by @dev-zero in #147
- restart geometry fix by @VasylStotskyi in #149
- Release/1.4.0 by @yakutovicha in #150
New Contributors
- @hdsassnick made their first contribution in #126
- @VasylStotskyi made their first contribution in #149
Full Changelog: v1.3.0...v1.4.0