Sqsgenerator Versions Save

sqsgenerator gets callbacks

We have implemented callbacks that are triggered if a configuration with a lower or equal objective function is found. Functions can be passed, sqsgenerator will then pass the current status of the optimization.

:sparkles: the main optimization loop supports Python callbacks :bug: various bug fixes :fire: remove unused feature for plotting the shell_distances parameters

:window: sqsgen goes Windows

• implement SIGABRT handler on Windows
• OpenMP2.0 compat for MSVC
• various compatbility fixes for Windows

:arrow_up: improve sqs analyse command :arrow_up: improved Python API :memo: improved documentation (typos, examples, formalisms)

From v0.0.5 → v0.1 sqsgenerator was basically rebuilt from scratch

• :building_construction: core extension rewritten (C → C++)
• :building_construction: CLI interface changed (docopt/docopt → pallets/click)
• :sparkles: added Python API
• :memo: added online docs
• :twisted_rightwards_arrows: MPI and OpenMP parallization
• :package: pymatgen, ase and pyiron are optional dependencies
• :heavy_check_mark: added basic tests
• :floppy_disk: improved dump and export options

This release contains mainly bug-fixes