An MPI plugin for PySCF

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

2020-10-07

• Latest version 0.3.1

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