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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Online Access: | https://dx.doi.org/10.3929/ethz-b-000554331 http://hdl.handle.net/20.500.11850/554331 |
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ftdatacite:10.3929/ethz-b-000554331 2024-04-28T08:35:16+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 Unsleber, Jan Patrick Weymuth, Thomas Reiher, Markus 2022 application/zip application/json text/plain image/png 271.94 kB https://dx.doi.org/10.3929/ethz-b-000554331 http://hdl.handle.net/20.500.11850/554331 en eng ETH Zurich article Software Research Data SoftwareSourceCode 2022 ftdatacite https://doi.org/10.3929/ethz-b-000554331 2024-04-02T12:32:08Z 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 ... 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 |
English |
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 |
Article in Journal/Newspaper |
author |
Bensberg, Moritz Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Weymuth, Thomas Reiher, Markus |
spellingShingle |
Bensberg, Moritz Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick 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 Unsleber, Jan Patrick 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 |
ETH Zurich |
publishDate |
2022 |
url |
https://dx.doi.org/10.3929/ethz-b-000554331 http://hdl.handle.net/20.500.11850/554331 |
genre |
Orca |
genre_facet |
Orca |
op_doi |
https://doi.org/10.3929/ethz-b-000554331 |
_version_ |
1797567409389830144 |