qcscine/utilities: Release 3.0.0

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...

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Bibliographic Details
Main Authors: Bosia, Francesco, Brunken, Christoph, Grimmel, Stephanie A., Haag, Moritz P., Heuer, Michael A., Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus
Format: Software
Language:unknown
Published: 2020
Subjects:
Sphinx
Orca
Online Access:https://zenodo.org/record/4293213
https://doi.org/10.5281/zenodo.4293213
Description
Summary: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

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