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ATST-Tools 2.3.2

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@QuantumMisaka QuantumMisaka released this 20 Oct 08:31
· 21 commits to main since this release
v2.3.2
0577358
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Learn about vigilant mode.

ATST-Tools 2.3.2 adds experimental fixed-cell constant-potential ASE molecular dynamics through the existing compensated-gate calculator.

  • Converge electrons before each nuclear force; reuse ASE VelocityVerlet, Bussi, Langevin and NVTBerendsen.
  • Save complete-step checkpoints and CP diagnostics; validate restart state and read saved facts offline.
  • Add a Pt example and aligned English documentation / Chinese onboarding guide.
  • Preserve existing YAML, CLI and Python API contracts and abacuslite>=1.2.1,<2.

CP MD remains experimental: fixed-cell ASE, compensated_gate, custom reference and one scalar target only. Short V100 validation does not establish long-time sampling; stochastic restart does not preserve RNG state.

Configuration · Validation report · Release notes

Merged through PR #47 after all six required checks passed. Release commit: 05773588e8722a7d45c249cf32480f7ece8e2066. Tagged preflight and publication. The actual tag wheel passed 1452 installed-consumer tests with 35 environment/opt-in skips and no failures.

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