MLatom 3.23.4

What's new in 3.23.4

• MLatom is now released under the Apache License 2.0. — Pavlo O. Dral
• Improved initial-conditions sampling: the random and Maxwell-Boltzmann velocity generators are now unified, with correct angular-momentum removal and linearity-aware degrees of freedom for linear molecules (so the target temperature is reached exactly) and reproducible sampling. — Pavlo O. Dral
• Retuned and made more robust the state-gap loss used in OMNI-P2x fine-tuning and multi-state active learning (new default gap weight; safe handling when no state gaps are present). — Mikołaj Martyka
• pip install mlatom now installs all required dependencies automatically — a plain pip install -U mlatom gives a working setup, with no manual dependency list. — Pavlo O. Dral
• Fixed a crash when a method was queried while PySCF was not installed — unsupported methods are now reported as unsupported instead of raising an error. — Pavlo O. Dral
• The package can now be installed directly from a source clone via pyproject.toml. — Pavlo O. Dral

Install: pip install -U mlatom

Full release notes: http://mlatom.com/docs/releases.html