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SPRKKR tools for generating compounds and submitting jobs

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SPRKKR Tools

Installation

git clone https://github.com/nelsyeung/sprkkr-tools.git

Usage

Make sure you are inside the sprkkr-tools directory.

cd sprkkr-tools

Move one of the example scripts inside the examples directory into the root directory.

mv examples/kkrtools.inp .

Edit the input file to your needs and execute the generate script.

./generate

A generated folder should be created with the newly generated systems.
You may now submit the pbs script inside the generated/$system folder.

cd generated/MgZnSiSnBi
qsub pbs.pbs

Available options

Check the kkrtools.default file inside the templates directory for the list of available options with their defaults.

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SPRKKR tools for generating compounds and submitting jobs

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  • Python 82.4%
  • Shell 17.6%