Pinned Repositories
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.
MB-Fit
QUICK
QUICK is a GPU-enabled ab intio quantum chemistry software package
QUICK-docs
Sphinx based documentation for QUICK QM package
QUICK-GenInt
CUDA capable integral generator for QUICK quantum chemistry code
quick-orig
QUICK, a GPU-enabled ab intio quantum chemistry software
QUICK-tests
A Collection of Test Cases for QUICK Quantum Chemical Package
syclacademy
SYCL Academy, a set of learning materials for SYCL heterogeneous programming
agoetz's Repositories
agoetz/MB-Fit
agoetz/QUICK-GenInt
CUDA capable integral generator for QUICK quantum chemistry code
agoetz/quick-orig
QUICK, a GPU-enabled ab intio quantum chemistry software
agoetz/ciml-summer-institute-2021
Repository for the CIML 2021 Summer Institute training materials.
agoetz/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.
agoetz/conversion_tofix
Exercise for Advanced git tutorial
agoetz/cuda-samples
Samples for CUDA Developers which demonstrates features in CUDA Toolkit
agoetz/DeepLearningImplementations
Implementation of recent Deep Learning papers
agoetz/dftbplus
DFTB+ general package for performing fast atomistic simulations
agoetz/dl4sci-pytorch-webinar
agoetz/GOMC
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
agoetz/hello-world
agoetz/hpc-training-spring2019
agoetz/HVP_software
Installation notes, benchmarks and batch scripts for HVP software
agoetz/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
agoetz/mbpol_cuda_devel
agoetz/mbpol_openmm_plugin
mbpol is a plugin for the OpenMM toolkit for molecular simulations using the MB-pol, a many-body potential for water.
agoetz/microprocessor-trend-data
Data repository for my blog series on microprocessor trend data.
agoetz/neural-network-demo
An example code for neural network models for predicting the water dimer potential energy
agoetz/notebooks-sharing
Writing and Sharing Computational Analyses in Jupyter Notebooks
agoetz/nsf-proposal-latex
An NSF proposal template in LaTeX
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/potential_fitting_old
This repository contains all of our potential fitting codes. 1B, 2B, 3B
agoetz/sandbox-cluster-guide
Guide to creating Raspberry Pi clusters
agoetz/sdsc-summer-institute-2017
SDSC Summer Institute 2017 teaching material
agoetz/sdsc-summer-institute-2018
SDSC Summer Institute 2018 Teaching Material
agoetz/sdsc-summer-institute-2019
SDSC Summer Institute 2019 material
agoetz/sdsc-summer-institute-2020
SDSC Summer Institute 2020 material
agoetz/sdsc-summer-institute-2021
San Diego Supercomputer Center Summer Institute
agoetz/si17.github.io
SDSC Summer Institute 2017 website