duartegroup/autodE: 1.3.0 ...

What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in...

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Bibliographic Details
Main Authors: Young, Tom, Jorner, Kjell, Dpregeljc
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2022
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.7133416
https://zenodo.org/record/7133416
id ftdatacite:10.5281/zenodo.7133416
record_format openpolar
spelling ftdatacite:10.5281/zenodo.7133416 2024-03-31T07:54:51+00:00 duartegroup/autodE: 1.3.0 ... Young, Tom Jorner, Kjell Dpregeljc 2022 https://dx.doi.org/10.5281/zenodo.7133416 https://zenodo.org/record/7133416 unknown Zenodo https://github.com/duartegroup/autodE/tree/v1.3.0 https://github.com/duartegroup/autodE/tree/v1.3.0 https://dx.doi.org/10.5281/zenodo.3294218 Open Access info:eu-repo/semantics/openAccess SoftwareSourceCode article Software 2022 ftdatacite https://doi.org/10.5281/zenodo.713341610.5281/zenodo.3294218 2024-03-04T14:15:26Z What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in https://github.com/duartegroup/autodE/pull/153 Generalise autodE methods in https://github.com/duartegroup/autodE/pull/161 Improve exceptions in https://github.com/duartegroup/autodE/pull/166 Remove Python v3.7 support in https://github.com/duartegroup/autodE/pull/170 Allow defining a solvent_name in a TSguess in https://github.com/duartegroup/autodE/pull/167 Add an adapt.+NEB TS finding method in https://github.com/duartegroup/autodE/pull/171 Full Changelog : https://github.com/duartegroup/autodE/compare/v1.2.3...v1.3.0 ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
description What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in https://github.com/duartegroup/autodE/pull/153 Generalise autodE methods in https://github.com/duartegroup/autodE/pull/161 Improve exceptions in https://github.com/duartegroup/autodE/pull/166 Remove Python v3.7 support in https://github.com/duartegroup/autodE/pull/170 Allow defining a solvent_name in a TSguess in https://github.com/duartegroup/autodE/pull/167 Add an adapt.+NEB TS finding method in https://github.com/duartegroup/autodE/pull/171 Full Changelog : https://github.com/duartegroup/autodE/compare/v1.2.3...v1.3.0 ...
format Article in Journal/Newspaper
author Young, Tom
Jorner, Kjell
Dpregeljc
spellingShingle Young, Tom
Jorner, Kjell
Dpregeljc
duartegroup/autodE: 1.3.0 ...
author_facet Young, Tom
Jorner, Kjell
Dpregeljc
author_sort Young, Tom
title duartegroup/autodE: 1.3.0 ...
title_short duartegroup/autodE: 1.3.0 ...
title_full duartegroup/autodE: 1.3.0 ...
title_fullStr duartegroup/autodE: 1.3.0 ...
title_full_unstemmed duartegroup/autodE: 1.3.0 ...
title_sort duartegroup/autode: 1.3.0 ...
publisher Zenodo
publishDate 2022
url https://dx.doi.org/10.5281/zenodo.7133416
https://zenodo.org/record/7133416
genre Orca
genre_facet Orca
op_relation https://github.com/duartegroup/autodE/tree/v1.3.0
https://github.com/duartegroup/autodE/tree/v1.3.0
https://dx.doi.org/10.5281/zenodo.3294218
op_rights Open Access
info:eu-repo/semantics/openAccess
op_doi https://doi.org/10.5281/zenodo.713341610.5281/zenodo.3294218
_version_ 1795036097976205312

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