Reiher Research Group, ETH Zurich

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Published June 23, 2022 | Version 5.0.0
Software Open

qcscine/utilities: Release 5.0.0

Creators

  • 1. Laboratory of Physical Chemistry, ETH Zurich

Description

Changes:

  • Add second version of Newton Trajectory algorithm (NT2) for elementary step induction
  • Add Gaussian process regression
  • Improve BFGS: guarantees positive-definite approximate Hessian
  • B-Splines: interpolation and compression of trajectories including energy
  • Enable optimization of a geometry together with its unit cell - CP2K:
    • Add xTB support
    • Add stress tensor
  • Enable point charge embedding for Turbomole
  • Add linear sum assignment algorithm
  • Add functionality to evaluate the spin contamination of a single determinant
  • Add Python bindings for WavefunctionOutputGenerator and casting utilities from Calculator and CalculatorWithReference.
  • Calculators: - Harmonize dispersion correction input
  • Code deduplication

Files

qcscine/utilities-5.0.0.zip

Files (3.1 MB)

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md5:ae097aefd4cd6a6b9fa1a12d151ada4f
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Additional details

Related works

Is supplement to
https://github.com/qcscine/utilities/tree/5.0.0 (URL)