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Tags: wexlergroup/FreeBird.jl

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v0.0.3

[Diff since v0.0.2](v0.0.2...v0.0.3)

- Now using `AtomsBase` 0.5.
- `Periodic()` and `DirichletZero()` boundary conditions are deprecated. Simple booleans are used now.
- `atomic_symbol()` and other similar functions now need the atom index in the particles list to work.
- `atomic_system()` is now the easiest way to construct a flexible system.
- `boundary_conditions` and `bounding_box` are no longer fields of a system, they are now `periodicity` and `cell_vectors`, respectively.
- Now using up-to-date `ExtXYZ` and `AtomsIO` packages as well, as they are changed to accommodate `AtomsBase` 0.5.
- No breaking changes in the exported method, although some output now looks different.
- Resolves #89, #84 and #47.

**Merged pull requests:**
- Feature/read-write-walkers (#88) (@yangmr04)

v0.0.2

[Diff since v0.0.1](v0.0.1...v0.0.2)

- Mainly cosmetic changes in docstrings.
- Significant improvements in test suites.
- Improved documentation with a "quick start" guide.

- Un-exported sampling methods are removed.

**Merged pull requests:**
- Feature/tests (#71) (@junchichen21)
- Docs/improve docs (#72) (@yangmr04)
- docs: add instructions for installing FreeBird package and specific b… (#74) (@yangmr04)
- Update Readme, CI and docs (#75) (@yangmr04)
- CI and installation guide update (#76) (@yangmr04)
- CI: replace Codecov action with Coveralls for coverage reporting (#77) (@yangmr04)
- Hotfix/remove-unused-other-samplings (#78) (@yangmr04)
- CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat) (#83) (@github-actions[bot])
- Docs/quick-start-improve (#85) (@yangmr04)
- Tests and docs improvements (#86) (@yangmr04)
- Fixed the wrong grid points in the printed outputs. (#87) (@junchichen21)

v0.0.1

**Merged pull requests:**

- Feature/simple-lennard-jones (#3) (@yangmr04)
- Bring `main` up to date with `dev` (#6) (@yangmr04)
- CompatHelper: add new compat entry for AtomBase at version 0.1, (keep existing compat) (#7) (@github-actions[bot])
- Updated CompatHelper; remove feature/* from CI and Documentations workflow (#23) (@yangmr04)
- Updated CompatHelper (#24) (@yangmr04)
- CompatHelper: add new compat entry for BenchmarkTools at version 1, (keep existing compat) (#25) (@github-actions[bot])
- CompatHelper: add new compat entry for AtomsIO at version 0.2, (keep existing compat) (#26) (@github-actions[bot])
- CompatHelper: add new compat entry for DocumenterTools at version 0.1, (keep existing compat) (#27) (@github-actions[bot])
- CompatHelper: add new compat entry for Unitful at version 1, (keep existing compat) (#28) (@github-actions[bot])
- CompatHelper: add new compat entry for DataFrames at version 1, (keep existing compat) (#29) (@github-actions[bot])
- CompatHelper: add new compat entry for UnitfulAtomic at version 1, (keep existing compat) (#30) (@github-actions[bot])
- CompatHelper: add new compat entry for CSV at version 0.10, (keep existing compat) (#31) (@github-actions[bot])
- CompatHelper: add new compat entry for AtomsBase at version 0.3, (keep existing compat) (#32) (@github-actions[bot])
- CompatHelper: add new compat entry for Parameters at version 0.12, (keep existing compat) (#33) (@github-actions[bot])
- CompatHelper: add new compat entry for Documenter at version 1, (keep existing compat) (#34) (@github-actions[bot])
- CompatHelper: add new compat entry for ExtXYZ at version 0.1, (keep existing compat) (#35) (@github-actions[bot])
- CompatHelper: add new compat entry for Setfield at version 1, (keep existing compat) (#36) (@github-actions[bot])
- CompatHelper: add new compat entry for Distributions at version 0.25, (keep existing compat) (#37) (@github-actions[bot])
- CompatHelper: add new compat entry for StaticArrays at version 1, (keep existing compat) (#38) (@github-actions[bot])
- CompatHelper: add new compat entry for Reexport at version 1, (keep existing compat) (#39) (@github-actions[bot])
- Update compat in Project.toml (#40) (@yangmr04)
- Feature/analysis-and-debug (#41) (@yangmr04)
- Bring main up to date (#42) (@yangmr04)
- Feature/composite lennard jones (#44) (@yangmr04)
- Hotfix/broken-examples (#45) (@yangmr04)
- Hotfix/broken-examples (#46) (@yangmr04)
- Feature/lattice walker rework (#49) (@yangmr04)
- fix: Update inter-component energy calculation in EnergyEval.jl (#54) (@junchichen21)
- Added function to extact free particles from existing walkers (#55) (@D-Thibodeaux)
- Feature/lattice sampling rework (#57) (@yangmr04)
- Feature/multi component lattice (#61) (@yangmr04)
- Feature/lattice sampling rework (#62) (@yangmr04)
- New walker systems (#63) (@yangmr04)
- refactor: rename included files for consistency and clarity (#64) (@yangmr04)
- Feature/code cleanup for release (#65) (@yangmr04)
- Feature/remove files for release (#66) (@yangmr04)
- First stable release v0.0.1 (#67) (@yangmr04)

**Closed issues:**
- It doesn't seem like the user can select the range of acceptable rates. (#5)
- Incorrect enumeration of neighbors in LatticeWalkers.jl (#43)
- Bug in CompositeLJ energy evaluation (#52)