haneug

haneug's Stars

• practical-tutorials/project-based-learning

  Curated list of project-based tutorials

  199k3k17526k

• jlevy/the-art-of-command-line

  Master the command line, in one page

  153k2.8k25214.5k

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++962641.3k442

• zotroneneis/magical_universe

  Awesome Python features explained using the world of magic

  Language:Python84553562

• psi4/psi4numpy

  Combining Psi4 and Numpy for education and development.

  Language:Jupyter Notebook3373630157

• cclib/cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python33020523167

• choderalab/software-development

  A primer on software development best practices for computational chemistry

  262267578

• evaleev/libint

  Libint: high-performance library for computing Gaussian integrals in quantum mechanics

  Language:C++2292520495

• sunqm/libcint

  general GTO integrals for quantum chemistry

  Language:C205197975

• OpenChemistry/avogadroapp

  Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

  Language:C++184158570

• MolSSI/QCEngine

  Quantum chemistry program executor and IO standardizer (QCSchema).

  Language:Python1661511279

• fortran-lang/setup-fortran

  GitHub action to setup Fortran compiler and toolchain

  Language:Shell7463724

• grimme-lab/dxtb

  Efficient And Fully Differentiable Extended Tight-Binding

  Language:Python645409

• JoonhoLee-Group/ipie

  ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

  Language:Python51811826

• sanshar/Dice

  Language:C++43191418

• qcscine/autocas

  Language:Python273122

• hjkgrp/MultirefPredict

  Automated workflow to predict multireference character of molecules in quantum chemistry calculation

  Language:Python20727

• HQSquantumsimulations/ActiveSpaceFinder

  Language:Python20635

• grimme-lab/orca.vim

  Syntax highlighting for Orca input files in vim

  Language:Vim Script14314

• MDAnalysis/MDAnalysisMolSSIWorkshop-Intermediate2Day

  Language:Jupyter Notebook1216

• grimme-lab/DRACO

  Dynamic Radii Adjustment for COntinuum Solvation

  Language:Fortran11301

• grimme-lab/ml4nmr

  Machine learning-based correction for computed NMR chemical shifts

  Language:Python8301

• dftd4/cpp-d4

  C++ port of DFT-D4

  Language:C++6459

• grimme-lab/avogadro-container

  Container version of avogadro1 for distros not supporting avogadro1 anymore

  Language:Dockerfile6443

• haneug/r2scanx-D4

  6201

• dftd4/dftd4-fit

  Driver to combine dftd4 and minpack/nlopt for damping parameter optimization

  Language:Fortran5212

• Neon8988/LigandDiff

  LigandDiff

  Language:Python5112

• jingkongmtsu/xTron.mKP16

  XTron is a DFT program originated at Jing Kong's group at Middle Tennessee State University.

  Language:C++42

• marvinfriede/template-python-project

  Template for a Python project.

  Language:Python3202

• gambort/DietGMTKN55

  Software and data files related to the "diet" GMTKN55 database. Eventually may expand to other databases.

  Language:Python11