GaussDal: An open source database management system for quantum chemical computations ☆

摘要: Abstract An open source software system called GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files different programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) used to extract combinations properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) tables further analysis, processing visualization. This type particularly suited projects involving large number molecules. In the current version GaussDal, parsers Gaussian Dalton supported, however future versions may also include other programs. For visualization analysis generated we have locally developed SciCraft. Program summary Title program: Catalogue identifier: ADVT URL: http://cpc.cs.qub.ac.uk/summaries/ADVT obtainable from: CPC Library, Queen's University Belfast, N. Ireland Computers: Any Operating under which has been tested: Linux Programming language used: Python Memory required execute with typical data: 256 MB No. bits word: 32 or 64 processors 1 Has code vectorized parallelized?: No lines distributed program, including test data, etc: 543 531 bytes distribution 7 718 121 Distribution format: tar.gzip file Nature physical problem: Handling amounts chemistry computations. Method solution: Use SQL based specific parsers. Restriction on complexity currently limited output, but expandable formats. Generates subsets multiple files.