agoetz

La Jolla, CA

Pinned Repositories

awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
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awesome-python-chemistry
A curated list of Python packages related to chemistry
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ciml-summer-institute-2021
Repository for the CIML 2021 Summer Institute training materials.
Language:Jupyter Notebook00
MB-Fit
Language:Python10
QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
Language:C10
QUICK-docs
Sphinx based documentation for QUICK QM package
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QUICK-GenInt
CUDA capable integral generator for QUICK quantum chemistry code
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quick-orig
QUICK, a GPU-enabled ab intio quantum chemistry software
Language:C10
QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
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syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
Language:HTML10

agoetz's Repositories

agoetz/QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
Language:C10
agoetz/QUICK-docs
Sphinx based documentation for QUICK QM package
10
agoetz/syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
Language:HTML10
agoetz/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
00
agoetz/awesome-python-chemistry
A curated list of Python packages related to chemistry
00
agoetz/ciml-summer-institute-2022
Language:Jupyter Notebook00
agoetz/ciml-summer-institute-2023
ciml-summer-institute-2023
Language:Jupyter Notebook00
agoetz/compute-runtime
Intel® Graphics Compute Runtime for oneAPI Level Zero and OpenCL™ Driver
Language:C++00
agoetz/conversion_tofix
Exercise for Advanced git tutorial
Language:Python
agoetz/cuda-samples
Samples for CUDA Developers which demonstrates features in CUDA Toolkit
agoetz/echem
eChem: Jupyter book on theoretical chemistry
agoetz/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
agoetz/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.
agoetz/GOMC
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Language:C++
agoetz/GPU-programming
Meta-GPU lesson covering general aspects of GPU programming as well as specific frameworks
agoetz/hipSYCL
Multi-backend implementation of SYCL for CPUs and GPUs
agoetz/hpc-training-2022
Repository for training material for the 2022 SDSC HPC/CI User Training Course
Language:Jupyter Notebook
agoetz/IntegratorXX
Reusable DFT Grids for the Masses
agoetz/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
agoetz/libintx
agoetz/LLNL-HPC-Tutorials
Future home of hpc-tutorials.llnl.gov
agoetz/microprocessor-trend-data
Data repository for my blog series on microprocessor trend data.
agoetz/nsf-proposal-latex
An NSF proposal template in LaTeX
Language:TeX1
agoetz/nsf-proposal-latex-samples
LaTeX samples for NSF Research.gov Proposal Submission. For more information about Research.gov Proposal Submission visit https://www.research.gov/research-web/content/aboutpsm Feedback syee@nsf.gov
agoetz/oneAPI-samples
Samples for Intel® oneAPI Toolkits
agoetz/paper-qa
LLM Chain for answering questions from documents with citations
agoetz/sdsc-summer-institute-2021
San Diego Supercomputer Center Summer Institute
Language:Jupyter Notebook
agoetz/sdsc-summer-institute-2022
SDSC Summer Institute 2022 material
Language:Jupyter Notebook
agoetz/sdsc-summer-institute-2023
Language:Jupyter Notebook
agoetz/sycl-project-list
SYCL Open Source Projects List