@pyscf
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pyscf

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  • Stars
    star
    1,253
  • Global Org. Rank 13,208 (Top 5 %)
  • Registered over 6 years ago
  • Most used languages
    Python
         83.3 %
    Cuda     4.2 %
    C
         4.2 %
    TeX
         4.2 %
    HTML
         4.2 %

Top repositories

1

pyscf

Python module for quantum chemistry
Python
1,222
star
2

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
Cuda
54
star
3

mpi4pyscf

MPI parallelization for PySCF
Python
33
star
4

pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core
Python
24
star
5

pyscf.github.io

PySCF website and documentation
TeX
21
star
6

properties

Molecular and crystal electromagnetic properties
Python
13
star
7

dftd3

DFT-D3 interface
Python
9
star
8

dmrgscf

DMRG and DMRGSCF
Python
9
star
9

pyscfcli

PySCF cli tools
Python
8
star
10

semiempirical

Semi-empirical methods for PySCF
Python
7
star
11

shciscf

An interface to SHCI program Dice developed by Sharma group
Python
6
star
12

naive-hci

A naive implementation of heat-bath selected CI
C
6
star
13

pyscf-tblis

A wrapper to call TBLIS functions
Python
5
star
14

fciqmc

An interface to run FCIQMC program NECI developed by Booth group
Python
5
star
15

nao

Numerical atomic orbital based methods
Python
5
star
16

icmpspt

MPS perturbation
Python
3
star
17

pyscf.github.io-v1

PySCF website
HTML
2
star
18

qsdopt

Python
2
star
19

extension-template

Template to create pyscf extensions
Python
2
star
20

spark4pyscf

Parallelize pyscf with pyspark
Python
2
star
21

pyscf-build-deps

Dependent binaries for building PySCF pacakge
2
star
22

mbd

Many-Body van der Waals Interactions
Python
2
star
23

cornell-shci

An interface to the SHCI program developed by Umrigar group at Cornell
Python
1
star
24

doci

Doubly occupied configuration interaction
Python
1
star
25

rt

Python
1
star