GaussDal: An open source database management system for quantum chemical computations
An open source software system called GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structu...
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| Veröffentlicht in: | Computer physics communications 2005-09, Vol.171 (2), p.133-153 |
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| container_title | Computer physics communications |
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| creator | Alsberg, Bjørn K. Bjerke, Håvard Navestad, Gunn M. Åstrand, Per-Olof |
| description | An open source software system called
GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, processing and visualization. This type of data management is particularly suited for projects involving a large number of molecules. In the current version of GaussDal, parsers for Gaussian and Dalton output files are supported, however future versions may also include parsers for other quantum chemical programs.
For visualization and analysis of generated data tables from GaussDal we have used the locally developed open source software SciCraft.
Title of program: GaussDal
Catalogue identifier: ADVT
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADVT
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computers: Any
Operating system under which the system has been tested: Linux
Programming language used: Python
Memory required to execute with typical data: 256 MB
No. of bits in word: 32 or 64
No. of processors used: 1
Has the code been vectorized or parallelized?: No
No. of lines in distributed program, including test data, etc: 543 531
No. of bytes in distribution program, including test data, etc: 7 718 121
Distribution format: tar.gzip file
Nature of physical problem: Handling of large amounts of data from quantum chemistry computations.
Method of solution: Use of SQL based database and quantum chemistry software specific parsers.
Restriction on the complexity of the problem: Program is currently limited to Gaussian and Dalton output, but expandable to other formats. Generates subsets of multiple data tables from output files. |
| doi_str_mv | 10.1016/j.cpc.2005.04.008 |
| format | Article |
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GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, processing and visualization. This type of data management is particularly suited for projects involving a large number of molecules. In the current version of GaussDal, parsers for Gaussian and Dalton output files are supported, however future versions may also include parsers for other quantum chemical programs.
For visualization and analysis of generated data tables from GaussDal we have used the locally developed open source software SciCraft.
Title of program: GaussDal
Catalogue identifier: ADVT
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADVT
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computers: Any
Operating system under which the system has been tested: Linux
Programming language used: Python
Memory required to execute with typical data: 256 MB
No. of bits in word: 32 or 64
No. of processors used: 1
Has the code been vectorized or parallelized?: No
No. of lines in distributed program, including test data, etc: 543 531
No. of bytes in distribution program, including test data, etc: 7 718 121
Distribution format: tar.gzip file
Nature of physical problem: Handling of large amounts of data from quantum chemistry computations.
Method of solution: Use of SQL based database and quantum chemistry software specific parsers.
Restriction on the complexity of the problem: Program is currently limited to Gaussian and Dalton output, but expandable to other formats. Generates subsets of multiple data tables from output files.</description><identifier>ISSN: 0010-4655</identifier><identifier>EISSN: 1879-2944</identifier><identifier>EISSN: 1386-9485</identifier><identifier>DOI: 10.1016/j.cpc.2005.04.008</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Data management ; Quantum chemistry ; Structural query language (SQL)</subject><ispartof>Computer physics communications, 2005-09, Vol.171 (2), p.133-153</ispartof><rights>2005</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c328t-9772c12abc48d0d560c61ab2ef428a5cc06e02cfce4ed5b9ae9ce0d09fed6f403</citedby><cites>FETCH-LOGICAL-c328t-9772c12abc48d0d560c61ab2ef428a5cc06e02cfce4ed5b9ae9ce0d09fed6f403</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0010465505002869$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Alsberg, Bjørn K.</creatorcontrib><creatorcontrib>Bjerke, Håvard</creatorcontrib><creatorcontrib>Navestad, Gunn M.</creatorcontrib><creatorcontrib>Åstrand, Per-Olof</creatorcontrib><title>GaussDal: An open source database management system for quantum chemical computations</title><title>Computer physics communications</title><description>An open source software system called
GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, processing and visualization. This type of data management is particularly suited for projects involving a large number of molecules. In the current version of GaussDal, parsers for Gaussian and Dalton output files are supported, however future versions may also include parsers for other quantum chemical programs.
For visualization and analysis of generated data tables from GaussDal we have used the locally developed open source software SciCraft.
Title of program: GaussDal
Catalogue identifier: ADVT
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADVT
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computers: Any
Operating system under which the system has been tested: Linux
Programming language used: Python
Memory required to execute with typical data: 256 MB
No. of bits in word: 32 or 64
No. of processors used: 1
Has the code been vectorized or parallelized?: No
No. of lines in distributed program, including test data, etc: 543 531
No. of bytes in distribution program, including test data, etc: 7 718 121
Distribution format: tar.gzip file
Nature of physical problem: Handling of large amounts of data from quantum chemistry computations.
Method of solution: Use of SQL based database and quantum chemistry software specific parsers.
Restriction on the complexity of the problem: Program is currently limited to Gaussian and Dalton output, but expandable to other formats. Generates subsets of multiple data tables from output files.</description><subject>Data management</subject><subject>Quantum chemistry</subject><subject>Structural query language (SQL)</subject><issn>0010-4655</issn><issn>1879-2944</issn><issn>1386-9485</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp9kDtPwzAUhS0EEuXxA9g8sSVcu84LJsSjIFViobN1e3MDqZI42A5S_z1BZWY6y_mOdD4hrhSkClR-s0tppFQDZCmYFKA8EgtVFlWiK2OOxQJAQWLyLDsVZyHsAKAoquVCbFY4hfCI3a28H6QbeZDBTZ5Y1hhxi4FljwN-cM9DlGEfIveycV5-TTjEqZf0yX1L2Ely_ThFjK0bwoU4abALfPmX52Lz_PT-8JKs31avD_frhJa6jElVFJqUxi2ZsoY6y4FyhVvNjdElZkSQM2hqiA3X2bZCroihhqrhOm8MLM_F9WF39O5r4hBt3wbirsOB3RSsLkFpk-u5qA5F8i4Ez40dfduj31sF9leg3dlZoP0VaMHYWeDM3B0Ynh98t-xtoJYH4rr1TNHWrv2H_gGwYHrQ</recordid><startdate>20050915</startdate><enddate>20050915</enddate><creator>Alsberg, Bjørn K.</creator><creator>Bjerke, Håvard</creator><creator>Navestad, Gunn M.</creator><creator>Åstrand, Per-Olof</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20050915</creationdate><title>GaussDal: An open source database management system for quantum chemical computations</title><author>Alsberg, Bjørn K. ; Bjerke, Håvard ; Navestad, Gunn M. ; Åstrand, Per-Olof</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-9772c12abc48d0d560c61ab2ef428a5cc06e02cfce4ed5b9ae9ce0d09fed6f403</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Data management</topic><topic>Quantum chemistry</topic><topic>Structural query language (SQL)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Alsberg, Bjørn K.</creatorcontrib><creatorcontrib>Bjerke, Håvard</creatorcontrib><creatorcontrib>Navestad, Gunn M.</creatorcontrib><creatorcontrib>Åstrand, Per-Olof</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computer physics communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Alsberg, Bjørn K.</au><au>Bjerke, Håvard</au><au>Navestad, Gunn M.</au><au>Åstrand, Per-Olof</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>GaussDal: An open source database management system for quantum chemical computations</atitle><jtitle>Computer physics communications</jtitle><date>2005-09-15</date><risdate>2005</risdate><volume>171</volume><issue>2</issue><spage>133</spage><epage>153</epage><pages>133-153</pages><issn>0010-4655</issn><eissn>1879-2944</eissn><eissn>1386-9485</eissn><abstract>An open source software system called
GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, processing and visualization. This type of data management is particularly suited for projects involving a large number of molecules. In the current version of GaussDal, parsers for Gaussian and Dalton output files are supported, however future versions may also include parsers for other quantum chemical programs.
For visualization and analysis of generated data tables from GaussDal we have used the locally developed open source software SciCraft.
Title of program: GaussDal
Catalogue identifier: ADVT
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADVT
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computers: Any
Operating system under which the system has been tested: Linux
Programming language used: Python
Memory required to execute with typical data: 256 MB
No. of bits in word: 32 or 64
No. of processors used: 1
Has the code been vectorized or parallelized?: No
No. of lines in distributed program, including test data, etc: 543 531
No. of bytes in distribution program, including test data, etc: 7 718 121
Distribution format: tar.gzip file
Nature of physical problem: Handling of large amounts of data from quantum chemistry computations.
Method of solution: Use of SQL based database and quantum chemistry software specific parsers.
Restriction on the complexity of the problem: Program is currently limited to Gaussian and Dalton output, but expandable to other formats. Generates subsets of multiple data tables from output files.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cpc.2005.04.008</doi><tpages>21</tpages></addata></record> |
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| identifier | ISSN: 0010-4655 |
| ispartof | Computer physics communications, 2005-09, Vol.171 (2), p.133-153 |
| issn | 0010-4655 1879-2944 1386-9485 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_28012462 |
| source | Elsevier ScienceDirect Journals |
| subjects | Data management Quantum chemistry Structural query language (SQL) |
| title | GaussDal: An open source database management system for quantum chemical computations |
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