v0.7.1

What's Changed

New Features

• add integration by range for Cp2kCube class by @robinzyb in #69

Enhancements

• raise error for not finding the pos file in dpdata md paser by @robinzyb in #59
• update testset for v9.1 npt_i qs by @robinzyb in #60
• move print to logger by @robinzyb in #61
• use logging in output.py by @robinzyb in #64
• remove the dependency of property num_atoms on the cube file content by @robinzyb in #65
• remove the old cp2kcube class and add type hints by @robinzyb in #66
• replace the shield of coverall with that of codecov by @robinzyb in #67
• modify the coverage status by @robinzyb in #68
• add pytest for the write_cube method in Cp2kCube class by @robinzyb in #70

Bug Fixes

• fix the bug for parsing stresses and forces from restart md output by @robinzyb in #73

Full Changelog: v0.7.0...v0.7.1

v0.7.0

What's Changed

New Features

• parse vibrational frequencies from vibrational analysis output by @robinzyb in #51

Enhancements

• update get_dos() with custom dos type by @robinzyb in #49
• add version 9.1 to log cell parser by @robinzyb in #57

Bug Fixes

• Fix bug for exit by request by @robinzyb in #50
• Fix SyntaxWarning: invalid escape sequence
  by @njzjz in #53

Other Changes

• bump version to 0.7.0 by @robinzyb in #58

New Contributors

• @njzjz made their first contribution in #53

Full Changelog: v0.6.9...v0.7.0

v0.6.9

What's Changed

Bug Fixes

• update missing package pycp2k by @robinzyb in #47

Other Changes

• Update ci.yml by @robinzyb in #46

Full Changelog: v0.6.8...v0.6.9

v0.6.8

What's Changed

Enhancements

• Update testcase names using ids by @robinzyb in #45

Full Changelog: v0.6.7...v0.6.8

v0.6.7

What's Changed

Enhancements

• New Formatted logger for parsing by @robinzyb in #43
• Parsing restart md files by @robinzyb in #44

Full Changelog: v0.6.6...v0.6.7

v0.6.6

What's Changed

Bug Fixes

• convert npt_i cell to angstrom when parsing from cp2k output by @robinzyb in #41

Other Changes

• update version number by @robinzyb in #42

Full Changelog: v0.6.5...v0.6.6

v0.6.5

What's Changed

Bug Fixes

• temporarily disable the parser for -1.stress by @robinzyb in #40

Full Changelog: v0.6.4...v0.6.5

v0.6.4

What's Changed

Enhancements

• Update release.yml for release note automation by @robinzyb in #32
• Add support for NPT_F AIMD of cp2k version 7.1 by @robinzyb in #33
• Add precommit config and fix problems by @robinzyb in #35
• Enhancement: change the constraint for pav in cp2kcube by @robinzyb in #37

Bug Fixes

• bug fixes: fix test workflow python version 3.9 and 3.10 in github actions by @robinzyb in #31
• Bug Fixes: virial should be stress multiplied by volume. by @robinzyb in #38

Other Changes

• Update pub-pypi.yml by @robinzyb in #36

Full Changelog: v0.6.3...v0.6.4

v0.6.3

What's Changed

New features

add NPT_I parser and for xTB
add mulliken spin parser for cp2k
add parsing md stress from output file
Bug Fixes: parse dipole files

Bug Fixes

Bug Fixes: fix error type in cell.py get_dv function
bug fixes: dipole.py

Other Changes

• Add Pytest for cp2kcell by @robinzyb in #25
• New update by @robinzyb in #29
• update doc for dpdata and modify version by @robinzyb in #30

Full Changelog: v0.6.2...v0.6.3

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