Version 1.2.2

Chemcraft output file is now sorted by the cluster's minimum energy and this energy (in eV) is also added to the label

Full Changelog: v1.2.1...v1.2.2

Version 1.2.1

Added configurable export limit

Full Changelog: v1.2.0...v1.2.1

Version 1.2.0

Main changes:

• Significantly improved performance: graph signatures and integer WL refinement now bucket plausible matches before exact isomorphism, instead of broadly comparing each structure with cluster representatives. Graph isomorphism remains the final equivalence test.
• Deterministic hashing: the previous string-WL approach is replaced by shared integer-WL/FNV-based hashing.
• Chemcraft CLI output: the CLI now writes Chemcraft-compatible output by default.

No breaking changes compared to v1.1.6.

This version is confirmed to produce the exact same results as v1.1.6.

Full Changelog: v1.1.6...v1.2.0

Version 1.1.6

What's Changed

• Fix bug in multi-xyz parser

Full Changelog: v1.1.5...v1.1.6

Version 1.1.5

What's Changed

• Fix logic bug within the connectivity check

Full Changelog: v1.1.4...v1.1.5

Version 1.1.4

What's Changed

• Adds method to calculate a canonical, order-invariant hash
• Adds methods to expose fragment data (number of fragments, atom indices belongig to fragments)
• Updates to new Python versions (3.13, 3.14)
• Bugfix Machine::addPairDistance: now both pairs (atom_1, atom_2) as well as (atom_2, atom_1) are added to the distance matrix

Full Changelog: v1.1.3...v1.1.4

Version 1.1.3

What's Changed

• Add pybind11 bindings for Structure, Atom, Position by @migatt in #1

Full Changelog: v1.1.2...v1.1.3

Version 1.1.2

v1.1.2

Add prebuilt wheel support for windows and macos

Version 1.1.1

v1.1.1

update version

Version 1.1.0

v1.1.0

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