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...
Main Authors: | , , |
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Format: | Software |
Language: | unknown |
Published: |
2022
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Subjects: | |
Online Access: | https://zenodo.org/record/7133416 https://doi.org/10.5281/zenodo.7133416 |
Summary: | 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 |
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