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An MPI plugin for PySCF

mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism.

2020-10-07

Quick start

When the script of the serial PySCF version works, MPI can be activated by importing mpi4pyscf and replacing the corresponding initialization statements in the script. For example:

import pyscf
mol = pyscf.M(atom='''
O    0.   0.       0.
H    0.   -0.757   0.587
H    0.   0.757    0.587''',
               basis='cc-pvtz')

# Serial mode
from pyscf import scf
mf = scf.RHF(mol).run()

# MPI parallelism
from mpipyscf import scf
mf = scf.RHF(mol).run()

See more examples of usage in examples.

Installation

pip install mpi4pyscf

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MPI parallelization for PySCF

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