psi4 / packages

Package Name Access Summary Updated
qcelemental public QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. 2019-06-13
pycppe public C++ and Python library for Polarizable Embedding calculations 2019-06-06
cppe public C++ and Python library for Polarizable Embedding calculations 2019-06-06
mp2d public C. Greenwell's dispersion correction for MP2 quantum chemical method 2019-06-06
psi4 None Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python 2019-06-06
v2rdm_casscf public E. DePrince's variational 2-RDM-driven CASSCF plugin to Psi4 2019-06-06
psi4-docs public Psi4 HTML documentation 2019-06-03
psi4-dev public development support for Psi4 2019-06-02
psi4-rt public Optional run-time add-ons to Psi4 2019-06-01
pylibefp public L. A. Burns's python bindings to libefp 2019-05-16
libefp public I. Kaliman's parallel implementation of the Effective Fragment Potential (EFP) method 2019-05-16
pylibefp-docs public No Summary 2019-05-16
ambit public J. Turney's C++ library for the implementation of tensor product calculations 2019-05-07
gpu_dfcc public E. DePrince's GPU-accelerated coupled-cluster with density fitting plugin to Psi4 2019-04-28
dataclasses public An implementation of PEP 557: Data Classes 2019-04-12
qcengine public A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema. 2019-04-11
gcp public S. Grimme's geometrical counterpoise correction for DFT and Hartree--Fock quantum chemical methods 2019-04-11
dftd3 None S. Grimme's dispersion correction for DFT, Hartree--Fock, and semi-empirical quantum chemical methods 2019-04-11
pydantic public Data validation and settings management using python type hinting 2019-04-10
libint public E. Valeev and J. Fermann's two-body Gaussian molecular integrals 2019-04-07
snsmp2 public R. McGibbon's spin-network-scaled MP2 plugin to Psi4 2019-03-08
libxc public M.A.L. Marques's exchange-correlation functionals for density-functional theory 2019-03-08
openfermion public Google's electronic structure package for quantum computers 2019-02-27
openfermionpsi4 public Google's plugin allowing OpenFermion to interface with Psi4 2019-02-14
pint public Operate and manipulate physical quantities in Python 2019-02-08
pygau2grid public D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid 2019-02-02
psi4-lt-mp public link-time quantum chemistry add-ons for Psi4 2019-02-01
pychemps2 public python interface to S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry 2019-02-01
chemps2 None S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry 2019-02-01
gau2grid public D.G.A. Smith's C library for fast computation of a Gaussian and its derivative on a grid 2019-01-13
helpme public A. Simmonett's efficient library for particle mesh Ewald 2018-11-14
pcmsolver public R. Di Remigio's API for the Polarizable Continuum Model 2018-08-07
ci-psi4 public a continuous integration offset download counter for Psi4 2018-08-05
resp public A. Alenaizan's restrained electrostatic potential (RESP) plugin to Psi4 2018-07-26
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. 2018-07-26
sphinx-psi-theme public theme for Psi4 Sphinx docs, derived from Cloud 2018-07-25
pybind11 public Seamless operability between C++11 and Python 2018-07-25
deepdiff public Deep Difference and Search of any Python object/data. 2018-07-25
def public No Summary 2018-07-14
abc public No Summary 2018-07-14
tracker public No Summary 2018-07-14
dkh public Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction 2018-06-26
gdma public A. Stone's Gaussian distributed multipole analysis (GDMA) 2018-06-17
simint public B. Pritchard's vectorized Obara-Saika electron repulsion integrals 2018-06-15
erd public N. Flocke and V. Lotrich's Gaussian molecular integrals for AcesIII 2018-06-13
pytest-shutil public A grab-bag of nifty pytest plugins: pytest-shutil 2018-06-09
hungarian public Hungarian/Munkres algorithm for the linear assignment problem, in Python 2018-01-31
qcdb public No Summary 2017-08-22
bfdb-jupyter public No Summary 2017-08-22
ci-psi4-lt public a continuous integration offset download counter for Psi4 link-time libraries 2017-07-23
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