Published November 27, 2020
| Version 3.0.0
Software
Open
qcscine/utilities: Release 3.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
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)
| Name | Size | Download all |
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md5:2bb0624d6dce86a8d8e37bf72e577e5c
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2.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/utilities/tree/3.0.0 (URL)