v0.5.6

✨ add seed parameter for single thread usage

v0.5.5

🐚 ignore empty coordination shells automatically
🔊 improve logging

v0.5.4

🐛 bug fixes in parsing

v0.5.3

• Allow "0" as special atomic species for vacancies
• Vacancies will be filtered when exported to converted

v0.5.2

🚀 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
➖ removed analysing single structures
🌐 add web app

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

🏗️ 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

♻️ major refcatorings

This is a test release for beta testing purposes and PyPI

: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.

✨ the main optimization loop supports Python callbacks
🐛 various bug fixes
🔥 remove unused feature for plotting the shell_distances parameters

v0.2

🪟 sqsgen goes Windows

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

⬆️ improve sqs analyse command
⬆️ improved Python API
📝 improved documentation (typos, examples, formalisms)