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awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-python-chemistry

A curated list of Python packages related to chemistry

ciml-summer-institute-2021

Repository for the CIML 2021 Summer Institute training materials.

ciml-summer-institute-2022

ciml-summer-institute-2023

ciml-summer-institute-2023

ciml-summer-institute-2024

Repository for the CIML 2024 Summer Institute training materials.

clusters_ultimate

DO NOT CLONE. Currently under development. This code will be able to calculate the energy of a set of systems composed by molecules, each molecule composed by monomers.

compute-runtime

Intel® Graphics Compute Runtime for oneAPI Level Zero and OpenCL™ Driver

conversion_tofix

Exercise for Advanced git tutorial

cuda-samples

Samples for CUDA Developers which demonstrates features in CUDA Toolkit

deeplearningimplementations

Implementation of recent Deep Learning papers

dftbplus

DFTB+ general package for performing fast atomistic simulations

dl4sci-pytorch-webinar

echem

eChem: Jupyter book on theoretical chemistry

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

gauxc

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

gpu-programming

Meta-GPU lesson covering general aspects of GPU programming as well as specific frameworks

hello-world

hipsycl

Multi-backend implementation of SYCL for CPUs and GPUs

hpc-training-2022

Repository for training material for the 2022 SDSC HPC/CI User Training Course

hpc-training-spring2019

hvp_software

Installation notes, benchmarks and batch scripts for HVP software

integratorxx

Reusable DFT Grids for the Masses

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

legacy_mbpol

C++ MBpol implementation used in http://pubs.acs.org/doi/abs/10.1021/ct500079y, new users should use the OpenMM plugin: https://github.com/paesanilab/mbpol_openmm_plugin

libintx

llnl-hpc-tutorials

Future home of hpc-tutorials.llnl.gov

mb-fit

mbpol_cuda_devel