Poster Open Access

Quantum Chemical Workflow Automation to facilitate computational chemistry calculations.

Zapata, Felipe; Ridder, Lars; Hidding, Johan; Gangarapu, Satesh; Infante, Ivan; Visscher, Lucas

Modern research based on computational quantum chemistry typically involves various types of interdependent calculations, on series of molecular systems and/or conformations and are performed with different computational chemistry software. Such extensive computational studies require great effort by  the researcher to prepare, submit, run and analyze the simulations and is usually done through shell scripts that try to automate these tasks. Such scripts are difficult to maintain and extend, requiring a significant programming expertise to work with them. In this communication we present a workflow solution under development that aims to: automate input generation, job distribution, failure detection and recovery, dependency resolution, etc. We also present the preliminary results obtained using a test set of transition state optimizations.

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