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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Description
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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(29.2 MB)
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Related works
- Is supplement to
- https://github.com/rjdirisio/pyvibdmc/tree/1.2.0 (URL)