v0.4.1

Added

• expand the documentation with quickstart, input-file, validation, and migration pages
• add a simple Makie-based vibrational spectrum example to the docs

Improved

• clarify CLI usage, common failure cases, and the 0.4 structure-input transition
• simplify the spectrum plot example and keep the docs aligned with the 0.4.1 release metadata

v0.4.0

Breaking changes

• promote read_structure(...) as the primary public structure reader
• align the CLI on neutral structure input naming instead of restart-specific terminology
• reject XYZ plus multi-molecule moldescriptor combinations explicitly because XYZ files do not encode molecule-type assignments

Added

• add CLI test coverage for XYZ structure input
• document the structure-input model and 0.4.0 transition in CHANGELOG.md

v0.3.3

VibrationalAnalysis v0.3.3

Diff since v0.3.2

Changes

• Correct the registered Julia compatibility lower bound to Julia 1.10 so package metadata matches the supported CI surface.

Merged pull requests:

• Bump version to 0.3.3 (#31) (@galjos)

v0.3.2

VibrationalAnalysis v0.3.2

Diff since v0.3.1

Changes

• Fix vibrational edge cases for linear and near-linear molecules, including CO2.
• Preserve signed wavenumbers for negative Hessian modes and add explicit Hessian sign handling.
• Type infrared-intensity outputs and keep the previous writer name as a compatibility alias.
• Improve CI compatibility and usage documentation.
• Repair documentation publishing and release automation.

Merged pull requests:

• Improve CI and Julia compatibility (#23) (@galjos)
• Type infrared intensity results (#24) (@galjos)
• Polish usage documentation (#25) (@galjos)
• Fix vibrational edge cases (#26) (@galjos)
• Fix documentation deployment auth (#27) (@galjos)
• Refresh TagBot workflow (#28) (@galjos)
• Bump version to 0.3.2 (#29) (@galjos)

v0.3.1

VibrationalAnalysis v0.3.1

Diff since v0.3.0

v0.3.0

What's Changed

• CLI: Add cli to project by @galjos in #20

Full Changelog: v0.2.1...v0.3.0

v0.2.1

VibrationalAnalysis v0.2.1

Diff since v0.2.0

Merged pull requests:

• Update julia compat (#18) (@galjos)
• Feature add eV conversion and additional calculate functions (#19) (@galjos)

v0.2.0

VibrationalAnalysis v0.2.0

Diff since v0.1.8

Merged pull requests:

• Develop (#17) (@galjos)

v0.1.8

VibrationalAnalysis v0.1.8

Diff since v0.1.7

Merged pull requests:

• Wrote tests for write out (#16) (@galjos)

v0.1.7

VibrationalAnalysis v0.1.7

Diff since v0.1.6

Merged pull requests:

• Dftb wavenumber conversion (#15) (@galjos)