0.9.2

This is a test

What's Changed

• Add repr to Trajectory by @stefsmeets in #139
• Update workflow to generate requirements.txt by @stefsmeets in #142
• Add PyPI badges to readme by @stefsmeets in #143
• Refactor Volume.to_structure and revert to padded watershed for pbc by @stefsmeets in #141

Full Changelog: 0.9.1...0.9.2

0.9.1

Added notebooks to the documentation

What's Changed

• Added submodule for notebooks by @v1kko in #137

Full Changelog: 0.9.0...0.9.1

0.9.0

A release which has feature parity with the old matlab code, there are still a few issues to be ironed out before a full 1.0.0 release

The code has been refactored for ease-of-use and integrates nicely with pymatgen now.

What's Changed

• Calculate jump rates and activation energy by @stefsmeets in #43
• Calculate jump diffusivity by @stefsmeets in #48
• Add metrics to dashboard by @stefsmeets in #51
• Optimize site search by @v1kko in #52
• Fix integration test by @stefsmeets in #53
• Store units in FloatWithUnit and use scipy.constants by @stefsmeets in #55
• Add implementation for calculating collective jumps by @stefsmeets in #56
• Added displacement tests and typing fixes by @v1kko in #58
• Require pymatgen-2023.7.14 by @stefsmeets in #60
• Add jumps vs time histogram by @stefsmeets in #61
• Calculate and plot volume by @stefsmeets in #63
• added Supercell and material (stub) selection to dashboard by @v1kko in #64
• dashboard: fixed jump plots by disabling supercell by @v1kko in #68
• Calculate and plot rdf by @stefsmeets in #66
• Add 3D jumps animation by @stefsmeets in #70
• Add cifs for known structures by @stefsmeets in #74
• add short run to git submodule by @v1kko in #71
• Apply dashboard supercell fixes by @stefsmeets in #76
• Add Radial Distribution Function plots to dashboard by @v1kko in #82
• Refactor SitesData by @stefsmeets in #81
• Add legacy interface to mimick matlab code by @stefsmeets in #84
• Use Trajectory in place of SimulationData by @stefsmeets in #85
• Fix plot labels by @stefsmeets in #97
• Fix assignment of atom_sites_to/from by @stefsmeets in #98
• Add filter method to Trajectory by @stefsmeets in #99
• Update pymatgen requirement in pyproject.toml by @stefsmeets in #100
• Drift correction by @stefsmeets in #101
• Refactor displacements by @stefsmeets in #102
• Bump pymatgen pin to >= 2023.8.10 by @stefsmeets in #104
• Create LICENSE by @stefsmeets in #107
• Add SimulationMetrics class by @stefsmeets in #105
• Tweak dashboard layout by @stefsmeets in #108
• Add tests for matplotlib plots by @stefsmeets in #109
• Refactor sites into property-like functions by @stefsmeets in #110
• Move rdf plot function and add tests by @stefsmeets in #112
• Remove plot module by @stefsmeets in #114
• Pass user keyword arguments to vasp.Vasprun initializer by @stefsmeets in #115
• Derive sites from trajectory (or other) density by @stefsmeets in #116
• Restructure volume data with dataclass by @stefsmeets in #117
• Fix cache memory leak by @stefsmeets in #119
• Fix plots by @stefsmeets in #120
• Make integration tests more exhaustive by @stefsmeets in #121
• Change tree to conventional src/package structure by @stefsmeets in #123
• Update documentation by @stefsmeets in #122
• Add missing modules to docs by @stefsmeets in #127
• Improve volume to structure functionality by @stefsmeets in #130
• Updating and adding documentation by @v1kko in #131
• Fixes for release by @v1kko in #136

Full Changelog: 0.0.1...0.9.0

0.0.1

• This is an alpha release

The first release of gemdat, the code is still in flux thus do not expect a lot to work yet:

What's Changed

• Adding Actions by @v1kko in #2
• Set up documentation by @stefsmeets in #4
• first few plots working by @v1kko in #7
• Add displacement plots by @stefsmeets in #9
• Add vibrational properties by @stefsmeets in #11
• Add tracer properties by @stefsmeets in #14
• creating a new structure by @v1kko in #12
• Add methods to load a material from a CIF file by @stefsmeets in #18
• Structure the calculations, data now has a calculate_all function by @v1kko in #20
• Add implementation for calculating site transitions by @stefsmeets in #19
• Add integration tests, refactor tracer data by @stefsmeets in #24
• Add SitesData class by @stefsmeets in #25
• Adding a Dashboard by @v1kko in #21
• Dashboard update: offer two ways of selecting a file, simultaniously by @v1kko in #30
• Revise extras by @stefsmeets in #29
• Calculate origin and destination sites for atoms in transition by @stefsmeets in #31
• Calculate occupancy per site by @stefsmeets in #36
• Load super cell and check lattice compatibility by @stefsmeets in #39
• added publish pipeline by @v1kko in #40