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Published July 1, 2021 | Version 1.2.0
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rjdirisio/pyvibdmc: MPI, NN Descriptors, and More API improvements

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MPI parallelization was added for potential calls through MPI4Py. Molecular descriptors for NN-DMC were formalized in this version, and they are documented now. Users are also now allowed to add additional_timesteps to their DMC simulations, and there will always be a checkpointed file at the end of the simulation. Users may also extract the vref array as well as the walkers from the checkpointed DMC object.

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rjdirisio/pyvibdmc-1.2.0.zip

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