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Workflow is A Python toolkit for building interatomic potential creation and atomistic simulation workflows.
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Workflow is a Python toolkit for building interatomic potential creation and atomistic simulation workflows.
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The main functions of Workflow is to efficiently parallelise operations over a set of atomic configurations (Atomic Simulation Environment's "Atoms" objects). Given an operation that is defined to act a single configuration (e.g. evaluate energy of a structure with CASTEP ASE calculator), Workflow may apply the operation to multiple configurations in parallel. Workflow also interfaces with [ExPyRe](https://github.com/libAtoms/ExPyRe/tree/main/expyre) to manage evaluation of (autoparallelized) python functions via a queueing system on a (remote) cluster.
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The main functions of Workflow is to efficiently parallelise operations over a set of atomic configurations (Atomic Simulation Environment's "Atoms" objects). Given an operation that is defined to act on a single configuration (e.g. evaluate energy of a structure with CASTEP ASE calculator), Workflow may apply the operation to multiple configurations in parallel. Workflow also interfaces with [ExPyRe](https://github.com/libAtoms/ExPyRe/tree/main/expyre) to manage evaluation of (autoparallelized) Python functions via a queueing system on a (remote) cluster.
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For examples and more information see [docummentation](https://libatoms.github.io/workflow/)
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For examples and more information see [documentation](https://libatoms.github.io/workflow/)
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