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bowman-lab / enspara

Modeling molecular ensembles with scalable data structures and parallel computing
https://enspara.readthedocs.io
GNU General Public License v3.0
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Mpi4py in documentation #237

Closed upasana-m closed 2 months ago

upasana-m commented 4 months ago

Thanks for the very clear documentation! I just wanted to point out that in the version that's on github we miss mentioning mpi4py as an optional package to install. I installed it without mpi4py and tried running the FRET calculations and got an error message. But it runs fine once mpi4py is installed.