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libecpint
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public |
A C++ library for the efficient evaluation of integrals over effective core potentials.
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2025-03-25 |
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mdsapt
|
public |
SAPT Calculations for MDAnalysis
|
2025-03-25 |
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libtensorlight
|
public |
C++ library for tensor computations
|
2025-03-25 |
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dftd4
|
public |
A generally applicable London dispersion correction
|
2025-03-25 |
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cirq
|
public |
Google's python framework for creating, editing, and invoking Noisy Intermediate Scale Quantum (NISQ) circuits
|
2025-03-25 |
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quimb
|
public |
No Summary
|
2025-03-25 |
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miniforte
|
public |
No Summary
|
2025-03-25 |
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pybind11-headers
|
public |
Seamless operability between C++11 and Python
|
2025-03-25 |
|
fockci
|
public |
S. Houck's Fock-space CI (RAS-nSF-IP/EA) plugin to Psi4
|
2025-03-25 |
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adcc
|
public |
adcc: Seamlessly connect your program to ADC
|
2025-03-25 |
|
optking
|
public |
A geometry optimizer for quantum chemistry.
|
2025-03-25 |
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h5py
|
public |
Read and write HDF5 files from Python
|
2025-03-25 |
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hdf5
|
public |
HDF5 is a data model, library, and file format for storing and managing data
|
2025-03-25 |
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libint2
|
public |
E. Valeev and J. Fermann's two-body Gaussian molecular integrals
|
2025-03-25 |
|
postg
|
public |
E. Johnson and A. Otero de la Roza's exchange-hold dipole moment (XDM) dispersion correction for DFT
|
2025-03-25 |
|
pycppe
|
public |
C++ and Python library for Polarizable Embedding calculations
|
2025-03-25 |
|
cppe
|
public |
C++ and Python library for Polarizable Embedding calculations
|
2025-03-25 |
|
qcengine
|
public |
A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema.
|
2025-03-25 |
|
pydantic
|
public |
Data validation and settings management using python type hinting
|
2025-03-25 |
|
mp2d
|
public |
C. Greenwell's dispersion correction for MP2 quantum chemical method
|
2025-03-25 |
|
helpme
|
public |
A. Simmonett's efficient library for particle mesh Ewald
|
2025-03-25 |
|
qcelemental
|
public |
QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers.
|
2025-03-25 |
|
pint
|
public |
Operate and manipulate physical quantities in Python
|
2025-03-25 |
|
pylibefp-docs
|
public |
No Summary
|
2025-03-25 |
|
openfermionpsi4
|
public |
Google's plugin allowing OpenFermion to interface with Psi4
|
2025-03-25 |
|
openfermion
|
public |
Google's electronic structure package for quantum computers
|
2025-03-25 |
|
gpu_dfcc
|
public |
E. DePrince's GPU-accelerated coupled-cluster with density fitting plugin to Psi4
|
2025-03-25 |
|
resp
|
public |
A. Alenaizan's restrained electrostatic potential (RESP) plugin to Psi4
|
2025-03-25 |
|
psi4-docs
|
public |
Psi4 HTML documentation
|
2025-03-25 |
|
jsonpickle
|
public |
Python library for serializing any arbitrary object graph into JSON. It can take almost any Python object and turn the object into JSON. Additionally, it can reconstitute the object back into Python.
|
2025-03-25 |
|
deepdiff
|
public |
Deep Difference and Search of any Python object/data.
|
2025-03-25 |
|
pybind11
|
public |
Seamless operability between C++11 and Python
|
2025-03-25 |
|
pygau2grid
|
public |
D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid
|
2025-03-25 |
|
snsmp2
|
public |
R. McGibbon's spin-network-scaled MP2 plugin to Psi4
|
2025-03-25 |
|
gau2grid
|
public |
D.G.A. Smith's C library for fast computation of a Gaussian and its derivative on a grid
|
2025-03-25 |
|
pylibefp
|
public |
L. A. Burns's python bindings to libefp
|
2025-03-25 |
|
sphinx-psi-theme
|
public |
theme for Psi4 Sphinx docs, derived from Cloud
|
2025-03-25 |
|
ci-psi4
|
public |
a continuous integration offset download counter for Psi4
|
2025-03-25 |
|
ci-psi4-lt
|
public |
a continuous integration offset download counter for Psi4 link-time libraries
|
2025-03-25 |
|
lawrap
|
public |
Thin C and C++ wrappers around the Fortran BLAS and LAPACK interfaces, meant to simplify usage and increase robustness while maintaining as low-level an interface as possible
|
2025-03-25 |
|
qcdb
|
public |
No Summary
|
2025-03-25 |
|
psi4-dev
|
public |
Development support for Psi4
|
2025-03-25 |
|
psi4-lt-mp
|
public |
link-time quantum chemistry add-ons for Psi4
|
2025-03-25 |
|
psi4-rt
|
public |
Optional run-time add-ons to Psi4
|
2025-03-25 |
|
am8
|
public |
metapackage tracking feature Libint MAX_AM_ERI=8
|
2025-03-25 |
|
simint
|
public |
B. Pritchard's vectorized Obara-Saika electron repulsion integrals
|
2025-03-25 |
|
erd
|
public |
N. Flocke and V. Lotrich's Gaussian molecular integrals for AcesIII
|
2025-03-25 |
|
libxc
|
public |
M.A.L. Marques's exchange-correlation functionals for density-functional theory
|
2025-03-25 |
|
dkh
|
public |
Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction
|
2025-03-25 |
|
gdma
|
public |
A. Stone's Gaussian distributed multipole analysis (GDMA)
|
2025-03-25 |
