Albkat

Albkat's Stars

• garrettj403/SciencePlots

  Matplotlib styles for scientific plotting

  Language:Python7k6195708

• oneapi-src/oneMKL

  oneAPI Math Kernel Library (oneMKL) Interfaces

  Language:C++60945179157

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran56833491144

• eljost/pysisyphus

  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

  Language:Python951015533

• fortran-lang/setup-fortran

  GitHub action to setup Fortran compiler and toolchain

  Language:Shell7463724

• fortran-lang/playground

  An interactive Fortran playground

  Language:JavaScript34123912

• grimme-lab/CPCM-X

  Extended conductor-like polarizable continuum solvation model

  Language:Fortran15357

• grimme-lab/DRACO

  Dynamic Radii Adjustment for COntinuum Solvation

  Language:Fortran11301

• grimme-lab/PubGrep

  Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

  Language:Python7203

• grimme-lab/benchmark-solvMPCONF196

  Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

  Language:Shell120