Version Guide

Version Guide

main

The main branch contains the original stable PAIPAI implementation.

Use it when:

• reproducing older calculations;
• avoiding development features;
• comparing against previous PAIPAI results.

v2.0-dev

The v2.0-dev branch introduced the new workflow:

• search and finiteT modes;
• persistent Python workers;
• GPU-capable MLIP relaxation;
• SAVE, REFERENCE_SAVE, and CONTCAR separation;
• relaxed-coordinate seeding;
• interstitial-site reconciliation;
• local interstitial hops;
• cluster interstitial moves;
• resume and continue logic;
• findinter, warrencowley, and packmc.

v2.1-dev

The v2.1-dev branch is based on v2.0 and adds prefast warmup, online learning, and trial ranking.

New features:

• reference-lattice double-zeta radial descriptor;
• warmup proposals for online learning before multi-candidate ranking;
• mini-batch proposal ranking before fast-worker screening after warmup;
• normalized-LMS online learning from slow-worker energies;
• configurable learning and weight-vector diagnostics.

Recommended Branch

For current development and prefast testing:

git checkout v2.1-dev

For conservative v2 workflow without prefast:

git checkout v2.0-dev