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User-friendly metaworkflows in quantum chemistry
2013
2013 IEEE International Conference on Cluster Computing (CLUSTER)
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Quantum chemical workflows can be built up within the science gateway MoSGrid (Molecular Simulation Grid). Complex workflows required by the endusers are dissected into smaller workflows which can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an enduser desired meta-workflow. All workflow features are implemented via WS-PGRADE and submitted to UNICORE. The workflows are
doi:10.1109/cluster.2013.6702700
dblp:conf/cluster/Herres-PawlisHGG0G13
fatcat:67irweakeva2pon5jes6p5aydu