Chrinide's repositories
dispersion_pyscf
PySCF extensions for dispersion calculations
AfakeG
Convert Amesp output file to Gaussian-like format.
aim2dat
Repository of the aim2dat python package.
ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
BayesianOpt4dftu
Bayesian Optimization Toolkit for Hubbard U Parameters in DFT+U (Refactored, Enhanced, & Active Version)
bigchem
Distributed system for scaling quantum chemistry computations
ChimeraX
Source code for molecular graphics program UCSF ChimeraX
cuGBasis
High performance CUDA/Python Library For Computing Quantum Chemistry Density-Based Descriptors For Larger Systems Using GPUs.
deltascf-aims
An application to automate core level spectroscopy simulations in FHI-aims
dft_tools
Interface to DFT codes
exachem
Open Source Exascale Computational Chemistry Software
fci-siso
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
flosic_binary_docker
Dockerfile and flosic (pr2020) binary
google-research
Google Research
libdlfind
libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
molSimplify
molSimplify code
momentGW
GW approximation and associated methods using moment-conserving Dyson equation solvers
pyadf-releases
PyADF - A scripting framework for multiscale quantum chemistry (public release versions)
pyscf-forge
pyscf-forge is a collection of extensions for pyscf
qcio
A package for structured Quantum Chemistry data.
qcop
A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
qcparse
A library for parsing quantum chemistry program output files into structured qcio data objects.
QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
solid_dmft
solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
tiledarray
A massively-parallel, block-sparse tensor framework written in C++
uglymol
Macromolecular viewer for crystallographers (WebGL)
Vayesta
A Python package for wave function-based quantum embedding
w2dynamics
A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.