Chrinide's repositories
AfakeG
Convert Amesp output file to Gaussian-like format.
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
BayesianOpt4dftu
Bayesian Optimization Toolkit for Hubbard U Parameters in DFT+U (Refactored, Enhanced, & Active Version)
bigchem
Distributed system for scaling quantum chemistry computations
CC_DFT_refdata
Benchmark data for density-functional theory method development.
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
molSimplify
molSimplify code
momentGW
GW approximation and associated methods using moment-conserving Dyson equation solvers
NanoGW
Repository for NanoGW
NWChemEx
A top-level, user-focused, conglomerate repo for the NWChemEx project.
OpenOrbitalOptimizer
Open Orbital Optimizer
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.
quantwo
second quantization program
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.