v0.6.2

What's Changed

New Features

• Add Jupyter book as doc by @robinzyb in #21
• New Cp2kCube Class with more function @robinzyb in #23
• New Cp2kCell Class to store cell information and grid spacing, grid points

Bug Fixes

• Fix typo in pytest
• Fix bug in Cp2kCube.get_mav()

Other Changes

• add the jp book deploy workflow by @robinzyb in #22

Full Changelog: v0.6.1...v0.6.2

v0.6.1

What's Changed

Other Changes

• Devel by @robinzyb in #19
• Support cp2k cell parsing in npt log file by @robinzyb in #20

Full Changelog: v0.4.3...v0.6.1

v0.4.3

• Refactor the Cp2kCube Class FIles
• Add support for CP2K2023 Version output
• Add warning for not found output

v0.4.1

What's Changed

• add test function for
  • basis set
  • cutoff
  • Hubbard u
• add test file generation command line tool for
  - basis set
  • cutoff
  • Hubbard u
• add plot command line tool for
  - basis set test
  • cutoff test
  • Hubbard u test
  • fep plot
• add frequently used units from cp2k

v0.4.0

What's Changed

• Cp2kOutput Parser for md calculation
• Dpdata Plugin for energy_force and md

v0.2.0

What's Changed

• Changes to block_parser and pdos by @ruihao69 in #1
• add MAV and PAV to cp2kcube
• add get structure method to cp2kcube

New Contributors

• @ruihao69 made their first contribution in #1

Full Changelog: v0.0.1...v0.2.0

v0.0.1

First release of cp2kdata.
Currently, only the energy and force outputs are fully tested.