rmeli Goto Github PK

aescore

Learning Protein-Ligand Affinity with Atomic Environment Vectors

alps-uenv

Recipes for software stacks on Alps vClusters.

applied-dl

A collection of materials for a new course being taught in Spring 2019.

arduino

Arduino Projects

beautifulcode

Snippet of beautiful code I find in the wild

bertelsmannai

🤖 Bertelsmann Technology Scholarship - Udacity AI Track 🤖

blogcode

Blog Code

cavity-flow

Numerical solution of Navier-Stokes equation for 2D cavity flow

code-snippets

Code snippets for different tasks and projects

containers

Docker and Singularity recipes

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cookiecutter-mdakit

Cookiecutter for Python packages based on MDAnalysis

cosma

Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm

costa

Distributed Communication-Optimal Shuffle and Transpose Algorithm

covid19

cp2k

Quantum chemistry and solid state physics software package

cpp-playground

cscs-envs

cubetools

Small toolbox to manipulate Gaussian Cube files

cuda-pg

CUDA C++ Playground

cuwrap

RAII wrappers for CUDA

dbcsr

DBCSR: Distributed Block Compressed Sparse Row matrix library

deep-learning-pytorch

Projects and Exercises for the latest Deep Learning ND Program

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

densitymatch

Match libmolgrid densities

distopia

SIMD instructions for faster distance calculations.

dla-future

Distributed Linear Algebra with Future

dla-future-fortran

Fortran interface for DLA-Future

dmol-book

Deep learning for molecules and materials book

dotfiles