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Published November 27, 2020 | Version 3.0.0
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qcscine/utilities: Release 3.0.0

Description

Changes:

  • Enable conan builds and PyPI releases
  • Add Newton-Trajectory type optimizer
  • Add statistics and machine learning tools (PCA, k-fold cross-validation, kernel ridge regression)
  • Add chemical representations for machine-learned force fields
  • Charge Model 5 corrections for Hirshfeld atomic partial charges
  • Add various conceptual DFT quantities
  • Enable access to the density matrix and GTOs in Python
  • Improve Dimer transition state search algorithm
  • Add implicit solvation option to ORCA and Gaussian interfaces
  • Add python bindings sphinx documentation
  • Separate Settings from its base ValueCollection in python bindings

Files

qcscine/utilities-3.0.0.zip

Files (2.6 MB)

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