v0.4.4

What's Changed

Enhancements

• Refactor atom density class by @robinzyb in #48
• move plot from old atomdensity class by @robinzyb in #49

Other Changes

• Add interface adsorption and bulk species support by @jpqiu in #47

New Contributors

• @jpqiu made their first contribution in #47

Full Changelog: v0.4.3...v0.4.4

v0.4.2

What's Changed

New Features

• Reweight prop by @robinzyb in #46

Other Changes

• Fix typo by @robinzyb in #45

Full Changelog: v0.4.1...v0.4.2

v0.4.1

What's Changed

New Features

• add plot_model_devi for ploting model deivation files together by @robinzyb in #42
• A new class for calculating Proton Transfer CV by @robinzyb in #44

Enhancements

• change arg name for consistency by @robinzyb in #43

Other Changes

• add documentation for development and todo list by @robinzyb in #41

Full Changelog: v0.3.1...v0.4.1

v0.3.1

What's Changed

New Features

• Water dipole analysis by @lucasdekam in #36
• Construct free energy surfaces through reweighting by @robinzyb in #40

Enhancements

• add merged frc comp in dptest plot by @robinzyb in #38

Other Changes

• Modify the doc for atom density analysis by @robinzyb in #37

New Contributors

• @lucasdekam made their first contribution in #36

Full Changelog: v0.2.6...v0.3.1

v0.2.6

What's Changed

New Features

• Add the plot function for dptest by @robinzyb in #35

Enhancements

• move to codecov action and update special case for atomic density in 2D materials by @robinzyb in #30
• add badges by @robinzyb in #31

Bug Fixes

• fix rutile 1p11 edge structure parser by @robinzyb in #26
• update get_rotM_edged_rutile110. adhoc but fix 16 water failures. by @ruihao99 in #27
• Fix typo of indices, Fix bug for parse edge models by @robinzyb in #29
• wrap the surface z postiions to the first frame by @robinzyb in #33

Other Changes

• Patch for Rutile1p11Edge: robustness improvement by @ruihao99 in #25
• Fix typo and improve algorithms by @ruihao99 in #28
• add pytest for atom density analysis by @robinzyb in #32
• update the doc for atomdensity analysis by @robinzyb in #34

Full Changelog: v0.2.5...v0.2.6

v0.2.5

What's Changed

Enhancements

• add CI, release and pub-pypi workflow files by @robinzyb in #24

Bug Fixes

• fix bug for pytest. by @robinzyb in #23

Other Changes

• Fix bug for range selection by @robinzyb in #1
• fix typo by @robinzyb in #2
• fix typo by @robinzyb in #3
• add atom density analysis by @robinzyb in #4
• add density plot and average density by @robinzyb in #5
• Add methods for rutile (110) by @ruihao69 in #6
• version update by @robinzyb in #7
• Devel by @robinzyb in #8
• Devel by @robinzyb in #9
• Create LICENSE by @robinzyb in #10
• implementing dissociation degree analysis method by @appassionate in #12
• Devel by @robinzyb in #13
• Devel by @robinzyb in #14
• Update doc using jp-book by @robinzyb in #15
• New Features: add cli tools and fix bugs for band_align by @robinzyb in #16
• New Feature: workflows for calculate dielectric constant by @robinzyb in #17
• New Feature: workflow for calculating dielectric constant by @robinzyb in #18
• Finished the documentation of workflow by @robinzyb in #19
• merge to main by @robinzyb in #20
• Devel by @robinzyb in #22
• Fix rutile1p11 edge utilities by @ruihao69 in #21

New Contributors

• @robinzyb made their first contribution in #1
• @ruihao69 made their first contribution in #6
• @appassionate made their first contribution in #12

Full Changelog: https://github.com/robinzyb/ECToolkits/commits/v0.2.5