Pinned Repositories
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
abinit_embed
abipy
Open-source library for analyzing the results produced by ABINIT
CTF-CC
dlno
Domain truncated local natural orbital methods
pycosmosac
A general implementation of cosmo-sac models
pydmfet
python wrapper for dmfet
pyscfad
PySCF with auto-differentiation
SP-UMP2
xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
fishjojo's Repositories
fishjojo/pyscfad
PySCF with auto-differentiation
fishjojo/pycosmosac
A general implementation of cosmo-sac models
fishjojo/dlno
Domain truncated local natural orbital methods
fishjojo/pydmfet
python wrapper for dmfet
fishjojo/SP-UMP2
fishjojo/CTF-CC
fishjojo/xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
fishjojo/abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
fishjojo/abinit_embed
fishjojo/abipy
Open-source library for analyzing the results produced by ABINIT
fishjojo/COSMOSAC
A Benchmark Implementation of COSMO-SAC
fishjojo/dmrgscf
DMRG and DMRGSCF
fishjojo/EmbeddingIntegralGenerator-1
Generator of embedding integrals in different formats.
fishjojo/gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
fishjojo/icmpspt
MPS perturbation
fishjojo/libcint
general GTO integrals for quantum chemistry
fishjojo/madoep
fishjojo/mpi4pyscf
MPI parallelization for PySCF
fishjojo/properties
Molecular and crystal electromagnetic properties
fishjojo/pyblock3-preview
pyblock3: An Efficient python MPS/DMRG Library
fishjojo/pyscf
Python module for quantum chemistry
fishjojo/pyscf-deps
fishjojo/pyscf-doc
pyscf-doc
fishjojo/pyscf-tblis
A wrapper to call TBLIS functions
fishjojo/pyscf-tutorial
fishjojo/semiempirical
Semi-empirical methods for PySCF
fishjojo/shciscf
An interface to SHCI program Dice developed by Sharma group
fishjojo/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
fishjojo/xtb
Semiempirical Extended Tight-Binding Program Package