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CMSE401 final project: installation and benchmarking of Deepchem on HPCC. Benchmarking and optimization of MMPBSA.py on HPCC.

A simplified Charge Exchange reaction theory pipeline for going straight from oxbash to cross sections with minimal pain.

code examples for CPU serial, CPU parallel, GPU parallel, and FPGA accelerated markov gate network update function

Installs and starts the Docker Daemon on CentOS 6.6. If you are running CentOS 7 or later. Simply use "sudo yum install docker".

A simplified Charge Exchange reaction theory pipeline for going straight from oxbash to cross sections with minimal pain.

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