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VLCCWorkChain

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Pezhman Zarabadi-Poor edited this page Nov 7, 2019 · 2 revisions

The VLCCWorkChain is deigned to perform GEMC simulation using RASPA to construct the Vapor-Liquid Coexistence Curves.

The current implementation benefits from to_context approach of AiiDA to submit all the calculations in parallel.

TODO:

  1. Adding the box length inspection tools. It needs few improvements and bug fixes in aiida-raspa plugin.
  2. Adding the convergence check tools to the WorkChain which similar to box inspection needs couple of changes in aiida-raspa plugin.
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