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...
Main Authors: | , , , , , , , , , , , , |
---|---|
Format: | Software |
Language: | unknown |
Published: |
2020
|
Subjects: | |
Online Access: | https://zenodo.org/record/4293213 https://doi.org/10.5281/zenodo.4293213 |
id |
ftzenodo:oai:zenodo.org:4293213 |
---|---|
record_format |
openpolar |
spelling |
ftzenodo:oai:zenodo.org:4293213 2023-05-15T17:53:34+02:00 qcscine/utilities: Release 3.0.0 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 2020-11-27 https://zenodo.org/record/4293213 https://doi.org/10.5281/zenodo.4293213 unknown https://github.com/qcscine/utilities/tree/3.0.0 doi:10.5281/zenodo.3828691 https://zenodo.org/communities/reiher-research-group https://zenodo.org/record/4293213 https://doi.org/10.5281/zenodo.4293213 oai:zenodo.org:4293213 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2020 ftzenodo https://doi.org/10.5281/zenodo.429321310.5281/zenodo.3828691 2023-03-11T03:12:11Z 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 Software Orca Zenodo Sphinx ENVELOPE(31.250,31.250,-72.350,-72.350) |
institution |
Open Polar |
collection |
Zenodo |
op_collection_id |
ftzenodo |
language |
unknown |
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 |
format |
Software |
author |
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 |
spellingShingle |
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 qcscine/utilities: Release 3.0.0 |
author_facet |
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 |
author_sort |
Bosia, Francesco |
title |
qcscine/utilities: Release 3.0.0 |
title_short |
qcscine/utilities: Release 3.0.0 |
title_full |
qcscine/utilities: Release 3.0.0 |
title_fullStr |
qcscine/utilities: Release 3.0.0 |
title_full_unstemmed |
qcscine/utilities: Release 3.0.0 |
title_sort |
qcscine/utilities: release 3.0.0 |
publishDate |
2020 |
url |
https://zenodo.org/record/4293213 https://doi.org/10.5281/zenodo.4293213 |
long_lat |
ENVELOPE(31.250,31.250,-72.350,-72.350) |
geographic |
Sphinx |
geographic_facet |
Sphinx |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/qcscine/utilities/tree/3.0.0 doi:10.5281/zenodo.3828691 https://zenodo.org/communities/reiher-research-group https://zenodo.org/record/4293213 https://doi.org/10.5281/zenodo.4293213 oai:zenodo.org:4293213 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.429321310.5281/zenodo.3828691 |
_version_ |
1766161265831444480 |