sqsgenerator - 0.4.9

What's Changed

🚀 Major speed ups (3x - 10x) 🔀 multiple independent sublattices (introduced sublattice modes) ♾️ no limit on number of results ➖ removed dependencies 💥 move from YAML input format to JSON 🐍 Python wheel available (macOS universal2, Windows AMD64, Linux amd64,aarch64) 💬 better error messages, callbacks and further improvements ⬇️ support Python 3.9

- C++
Published by dgehringer 10 months ago

sqsgenerator - 🏗️ 0.4.8 release candidate

What's Changed

🚀 Major speed ups (3x - 10x) 🔀 multiple independent sublattices (introduced sublattice modes) ♾️ no limit on number of results ➖ removed dependencies 💥 move from YAML input format to JSON 🐍 Python wheel available (macOS universal2, Windows AMD64, Linux amd64,aarch64) 💬 better error messages, callbacks and further improvements

- C++
Published by dgehringer 10 months ago

sqsgenerator - ♻️ major refcatorings

This is a test release for beta testing purposes and PyPI

- C++
Published by dgehringer 11 months ago

sqsgenerator - :sparkles: feedback during the optimization loop

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

- C++
Published by dgehringer over 2 years ago

sqsgenerator - v0.2

:window: sqsgen goes Windows - implement SIGABRT handler on Windows - OpenMP2.0 compat for MSVC - various compatbility fixes for Windows

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

- C++
Published by dgehringer about 4 years ago

sqsgenerator - v0.1

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
• :twistedrightwardsarrows: MPI and OpenMP parallization
• :package: pymatgen, ase and pyiron are optional dependencies
• :heavycheckmark: added basic tests
• :floppy_disk: improved dump and export options

- C++
Published by dgehringer about 4 years ago

sqsgenerator -

This release contains mainly bug-fixes

- C++
Published by dgehringer over 5 years ago