Chrinide's repositories

madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

Language:C++License:GPL-2.0Stargazers:1Issues:0Issues:0

AfakeG

Convert Amesp output file to Gaussian-like format.

License:BSD-2-ClauseStargazers:0Issues:0Issues:0

AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species

License:GPL-3.0Stargazers:0Issues:0Issues:0

BayesianOpt4dftu

Bayesian Optimization Toolkit for Hubbard U Parameters in DFT+U (Refactored, Enhanced, & Active Version)

License:MITStargazers:0Issues:0Issues:0

bigchem

Distributed system for scaling quantum chemistry computations

License:MITStargazers:0Issues:0Issues:0

CC_DFT_refdata

Benchmark data for density-functional theory method development.

License:GPL-3.0Stargazers:0Issues:0Issues:0

ChimeraX

Source code for molecular graphics program UCSF ChimeraX

License:NOASSERTIONStargazers:0Issues:0Issues:0

cuGBasis

High performance CUDA/Python Library For Computing Quantum Chemistry Density-Based Descriptors For Larger Systems Using GPUs.

License:LGPL-3.0Stargazers:0Issues:0Issues:0

deltascf-aims

An application to automate core level spectroscopy simulations in FHI-aims

License:GPL-3.0Stargazers:0Issues:0Issues:0

dft_tools

Interface to DFT codes

License:NOASSERTIONStargazers:0Issues:0Issues:0

exachem

Open Source Exascale Computational Chemistry Software

License:NOASSERTIONStargazers:0Issues:0Issues:0

fci-siso

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

License:GPL-3.0Stargazers:0Issues:0Issues:0

flosic_binary_docker

Dockerfile and flosic (pr2020) binary

License:GPL-3.0Stargazers:0Issues:0Issues:0

google-research

Google Research

License:Apache-2.0Stargazers:0Issues:0Issues:0
License:MITStargazers:0Issues:0Issues:0

molSimplify

molSimplify code

License:GPL-3.0Stargazers:0Issues:0Issues:0

momentGW

GW approximation and associated methods using moment-conserving Dyson equation solvers

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NanoGW

Repository for NanoGW

License:GPL-3.0Stargazers:0Issues:0Issues:0

NWChemEx

A top-level, user-focused, conglomerate repo for the NWChemEx project.

License:Apache-2.0Stargazers:0Issues:0Issues:0

OpenOrbitalOptimizer

Open Orbital Optimizer

Stargazers:0Issues:0Issues:0

qcio

A package for structured Quantum Chemistry data.

License:MITStargazers:0Issues:0Issues:0

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.

License:MITStargazers:0Issues:0Issues:0

qcparse

A library for parsing quantum chemistry program output files into structured qcio data objects.

Stargazers:0Issues:0Issues:0

quantwo

second quantization program

License:MITStargazers:0Issues:0Issues:0

QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Stargazers:0Issues:0Issues:0

solid_dmft

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

License:NOASSERTIONStargazers:0Issues:0Issues:0

tiledarray

A massively-parallel, block-sparse tensor framework written in C++

License:GPL-3.0Stargazers:0Issues:0Issues:0

uglymol

Macromolecular viewer for crystallographers (WebGL)

License:MITStargazers:0Issues:0Issues:0

Vayesta

A Python package for wave function-based quantum embedding

License:Apache-2.0Stargazers:0Issues:0Issues:0

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.

License:GPL-3.0Stargazers:0Issues:0Issues:0