Chrinide's repositories

dispersion_pyscf

PySCF extensions for dispersion calculations

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AfakeG

Convert Amesp output file to Gaussian-like format.

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aim2dat

Repository of the aim2dat python package.

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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.

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BayesianOpt4dftu

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

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bigchem

Distributed system for scaling quantum chemistry computations

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ChimeraX

Source code for molecular graphics program UCSF ChimeraX

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cuGBasis

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

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deltascf-aims

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

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dft_tools

Interface to DFT codes

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exachem

Open Source Exascale Computational Chemistry Software

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fci-siso

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

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flosic_binary_docker

Dockerfile and flosic (pr2020) binary

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google-research

Google Research

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libdlfind

libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library

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molSimplify

molSimplify code

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momentGW

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

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pyadf-releases

PyADF - A scripting framework for multiscale quantum chemistry (public release versions)

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pyscf-forge

pyscf-forge is a collection of extensions for pyscf

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qcio

A package for structured Quantum Chemistry data.

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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.

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qcparse

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

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QUIP

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

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solid_dmft

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

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tiledarray

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

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uglymol

Macromolecular viewer for crystallographers (WebGL)

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Vayesta

A Python package for wave function-based quantum embedding

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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.

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