Andreas Goetz's repositories
QUICK-docs
Sphinx based documentation for QUICK QM package
QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
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-2023
ciml-summer-institute-2023
compute-runtime
Intel® Graphics Compute Runtime for oneAPI Level Zero and OpenCL™ Driver
ciml-summer-institute-2024
Repository for the CIML 2024 Summer Institute training materials.
CppCoreGuidelines
The C++ Core Guidelines are a set of tried-and-true guidelines, rules, and best practices about coding in C++
cuda-samples
Samples for CUDA Developers which demonstrates features in CUDA Toolkit
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.
GPU-programming
Meta-GPU lesson covering general aspects of GPU programming as well as specific frameworks
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
IntegratorXX
Reusable DFT Grids for the Masses
jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
LLNL-HPC-Tutorials
Future home of hpc-tutorials.llnl.gov
Machine-learning-for-proteins
Listing of papers about machine learning for proteins.
oneAPI-samples
Samples for Intel® oneAPI Toolkits
paper-qa
LLM Chain for answering questions from documents with citations
pure-bash-bible
📖 A collection of pure bash alternatives to external processes.
sdsc-summer-institute-2022
SDSC Summer Institute 2022 material
sdsc-summer-institute-2024
Repository for the HPC & Data Science Summer Institute 2024
sycl-project-list
SYCL Open Source Projects List