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 Notebook0 1 00
MB-Fit
Language:Python1 1 00
QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
Language:C1 2 00
QUICK-docs
Sphinx based documentation for QUICK QM package
1 1 00
QUICK-GenInt
CUDA capable integral generator for QUICK quantum chemistry code
1 1 00
quick-orig
QUICK, a GPU-enabled ab intio quantum chemistry software
Language:C1 2 00
QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
Language:Shell1 1 00
syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
Language:HTML1 0 00

agoetz's Repositories

agoetz/QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
Language:C1 2 00
agoetz/QUICK-docs
Sphinx based documentation for QUICK QM package
1 1 00
agoetz/QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
Language:Shell1 1 00
agoetz/syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
Language:HTML1 0 00
agoetz/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
0 0 00
agoetz/awesome-python-chemistry
A curated list of Python packages related to chemistry
0 0 00
agoetz/ciml-summer-institute-2022
Language:Jupyter Notebook0 0 00
agoetz/ciml-summer-institute-2023
ciml-summer-institute-2023
Language:Jupyter Notebook0 0 00
agoetz/compute-runtime
Intel® Graphics Compute Runtime for oneAPI Level Zero and OpenCL™ Driver
Language:C++0 0 00
agoetz/ciml-summer-institute-2024
Repository for the CIML 2024 Summer Institute training materials.
Language:Jupyter Notebook0 0
agoetz/CppCoreGuidelines
The C++ Core Guidelines are a set of tried-and-true guidelines, rules, and best practices about coding in C++
Language:CSS0 0
agoetz/echem
eChem: Jupyter book on theoretical chemistry
Language:Jupyter Notebook0 0
agoetz/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
Language:C++0 0
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.
Language:C++0 0
agoetz/GPU-programming
Meta-GPU lesson covering general aspects of GPU programming as well as specific frameworks
Language:Python0 0
agoetz/hipSYCL
Multi-backend implementation of SYCL for CPUs and GPUs
Language:C++0 0
agoetz/hpc-training-2022
Repository for training material for the 2022 SDSC HPC/CI User Training Course
Language:Jupyter Notebook0 0
agoetz/IntegratorXX
Reusable DFT Grids for the Masses
Language:C++0 0
agoetz/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Language:Jupyter Notebook0 0
agoetz/libintx
Language:C++0 0
agoetz/LLNL-HPC-Tutorials
Future home of hpc-tutorials.llnl.gov
Language:C0 0
agoetz/Machine-learning-for-proteins
Listing of papers about machine learning for proteins.
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agoetz/oneAPI-samples
Samples for Intel® oneAPI Toolkits
Language:C++0 0
agoetz/paper-qa
LLM Chain for answering questions from documents with citations
Language:Python0 0
agoetz/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
agoetz/pure-bash-bible
📖 A collection of pure bash alternatives to external processes.
Language:Shell0 0
agoetz/sdsc-summer-institute-2022
SDSC Summer Institute 2022 material
Language:Jupyter Notebook0 0
agoetz/sdsc-summer-institute-2023
Language:Jupyter Notebook0 0
agoetz/sdsc-summer-institute-2024
Repository for the HPC & Data Science Summer Institute 2024
Language:Jupyter Notebook1 0
agoetz/sycl-project-list
SYCL Open Source Projects List
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