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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2022
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Online Access: | https://dx.doi.org/10.5281/zenodo.6695462 https://zenodo.org/record/6695462 |
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ftdatacite:10.5281/zenodo.6695462 2023-12-31T10:21:44+01:00 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 https://dx.doi.org/10.5281/zenodo.6695462 https://zenodo.org/record/6695462 unknown Zenodo https://github.com/qcscine/puffin/tree/1.0.0 https://zenodo.org/communities/reiher-research-group https://github.com/qcscine/puffin/tree/1.0.0 https://dx.doi.org/10.5281/zenodo.6695461 https://zenodo.org/communities/reiher-research-group Open Access info:eu-repo/semantics/openAccess Software SoftwareSourceCode article 2022 ftdatacite https://doi.org/10.5281/zenodo.669546210.5281/zenodo.6695461 2023-12-01T11:22:10Z 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 ... Software 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) |
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ftdatacite |
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 ... |
format |
Software |
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://dx.doi.org/10.5281/zenodo.6695462 https://zenodo.org/record/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://github.com/qcscine/puffin/tree/1.0.0 https://dx.doi.org/10.5281/zenodo.6695461 https://zenodo.org/communities/reiher-research-group |
op_rights |
Open Access info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.669546210.5281/zenodo.6695461 |
_version_ |
1786832658133680128 |