Reiher Research Group, ETH Zurich

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Published August 26, 2024 | Version 10.0.0
Software Open

qcscine/utilities: Release 10.0.0

Authors/Creators

  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich

Description

Changes:

  • Tests for the QM/MM transition state optimizer
  • In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calculation.
  • The Thermochemical Calculator can now be constructed with a PartialHessian.
  • The property PartialGradients is now available. It is intended to signal different contributions to the total gradients, e.g., the QM gradient contribution and the MM gradient contribution in QM/MM.
  • Added a class to store derivatives in a more flexible manner.
  • The Harmonic oscillator, particle-in-a-box, static-rotor free energy for zero Kelvin is now set to the sum of the electronic energy and zero point vibrational energy.
  • Fixed a bug which lead to a crash when extracting thermochemical information from the Orca output for a temperature of zero Kelvin.
  • Relative paths for the point charge file in electrostatic embedding calculations with Orca may now be used.
  • More basis sets supported by Turbomole calculator.
  • Pickle support for ElementType.
  • The DFT grid for calculations with Turbomole is now set to 'm4' if Hessians are requested and the grid was too coarse for reliable Hessians (1 - 3, m3).
  • Added support for lists of lists of integers as generic values.
  • Added support for None in the Python bindings of the extract method of the Settings class.
  • Allow writing pdb trajectory files.
  • Fixes a bug where the coordinates in XYZ trajectory files were no longer separated by white spaces.
  • Fixed a bug where the coordinates in PDB files were wrong if the code was compiled with clang.
  • Added support for QM/QM/MM embedding and QM/QM embedding with Serenity.

Files

qcscine/utilities-10.0.0.zip

Files (5.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/qcscine/utilities/tree/10.0.0 (URL)