qcscine/puffin: Release 1.0.0

Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defined time With automatic cleaning of failed jobs With a tolerance for database disconnects at the end of jobs Provides a containerized version Usable with Docker, Podman, and Singularity Includes/installs all...

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Main Authors: Bensberg, Moritz, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan P., Weymuth, Thomas, Reiher, Markus
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2022
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.6695462
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record_format openpolar
spelling ftzenodo:oai:zenodo.org:6695462 2024-09-15T18:28:49+00:00 qcscine/puffin: Release 1.0.0 Bensberg, Moritz Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan P. Weymuth, Thomas Reiher, Markus 2022-06-23 https://doi.org/10.5281/zenodo.6695462 unknown Zenodo https://github.com/qcscine/puffin/tree/1.0.0 https://zenodo.org/communities/reiher-research-group https://doi.org/10.5281/zenodo.6695461 https://doi.org/10.5281/zenodo.6695462 oai:zenodo.org:6695462 info:eu-repo/semantics/openAccess Other (Open) info:eu-repo/semantics/other 2022 ftzenodo https://doi.org/10.5281/zenodo.669546210.5281/zenodo.6695461 2024-07-26T23:11:45Z Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defined time With automatic cleaning of failed jobs With a tolerance for database disconnects at the end of jobs Provides a containerized version Usable with Docker, Podman, and Singularity Includes/installs all open source programs Initial Jobs: Open source (SCINE-based) jobs Conformer generation Artificial force induced reactions (AFIR) optimization Bond order generation Geometry optimization Hessian generation incl. thermo chemistry IRC scan Reactive complex reaction probing (using AFIR, NT1, NT2) Single point calculations Transition state optimization Specialized jobs: Gaussian: partial charges - charge model 5 (CM5) Orca: geometry optimization Turbomole: geometry optimization Turbomole: single point Turbomole: Hessian RDKit: conformer generation Initially interfaced programs used in calculations: SCINE Molassembler SCINE Readuct SCINE Sparrow Serenity (v1.4, via SCINE Serenity Wrapper) XTB (v6.4.1, via SCINE XTB Wrapper) Orca (v4.1.X, v4.2.X) Turbomole (v7.x.x) Gaussian (g09 Rev. D.01) Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defined time With automatic cleaning of failed jobs With a tolerance for database disconnects at the end of jobs Provides a containerized version Usable with Docker, Podman, and Singularity Includes/installs all open source programs Initial Jobs: Open source (SCINE-based) jobs Conformer generation Artificial force induced reactions (AFIR) optimization Bond order generation Geometry optimization Hessian generation incl. thermo chemistry IRC scan Reactive complex reaction probing (using AFIR, NT1, NT2) Single point calculations Transition state optimization Specialized jobs: Gaussian: partial charges - charge model 5 (CM5) Orca: geometry optimization Turbomole: geometry optimization Turbomole: single point Turbomole: Hessian RDKit: conformer generation Initially interfaced programs used in calculations: SCINE Molassembler SCINE Readuct SCINE Sparrow Serenity (v1.4, via SCINE Serenity Wrapper) XTB (v6.4.1, via SCINE XTB Wrapper) Orca (v4.1.X, v4.2.X) Turbomole (v7.x.x) Gaussian (g09 Rev. D.01)
format Other/Unknown Material
author Bensberg, Moritz
Brunken, Christoph
Csizi, Katja-Sophia
Grimmel, Stephanie A.
Gugler, Stefan
Sobez, Jan-Grimo
Steiner, Miguel
Türtscher, Paul L.
Unsleber, Jan P.
Weymuth, Thomas
Reiher, Markus
spellingShingle Bensberg, Moritz
Brunken, Christoph
Csizi, Katja-Sophia
Grimmel, Stephanie A.
Gugler, Stefan
Sobez, Jan-Grimo
Steiner, Miguel
Türtscher, Paul L.
Unsleber, Jan P.
Weymuth, Thomas
Reiher, Markus
qcscine/puffin: Release 1.0.0
author_facet Bensberg, Moritz
Brunken, Christoph
Csizi, Katja-Sophia
Grimmel, Stephanie A.
Gugler, Stefan
Sobez, Jan-Grimo
Steiner, Miguel
Türtscher, Paul L.
Unsleber, Jan P.
Weymuth, Thomas
Reiher, Markus
author_sort Bensberg, Moritz
title qcscine/puffin: Release 1.0.0
title_short qcscine/puffin: Release 1.0.0
title_full qcscine/puffin: Release 1.0.0
title_fullStr qcscine/puffin: Release 1.0.0
title_full_unstemmed qcscine/puffin: Release 1.0.0
title_sort qcscine/puffin: release 1.0.0
publisher Zenodo
publishDate 2022
url https://doi.org/10.5281/zenodo.6695462
genre Orca
genre_facet Orca
op_relation https://github.com/qcscine/puffin/tree/1.0.0
https://zenodo.org/communities/reiher-research-group
https://doi.org/10.5281/zenodo.6695461
https://doi.org/10.5281/zenodo.6695462
oai:zenodo.org:6695462
op_rights info:eu-repo/semantics/openAccess
Other (Open)
op_doi https://doi.org/10.5281/zenodo.669546210.5281/zenodo.6695461
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