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Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

Junaid ArshadAlexander HoffmannSandra GesingRichard GrunzkeJens KrügerTamas KissSonja Herres-PawlisGabor Terstyanszky
Published in: Journal of cheminformatics (2016)
We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.
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