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Scripts that used to generate or treat various files in the electronic structure calculations

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ComputeScripts

Bash scripts handling data for various computational chemistry packages (VASP, Gaussian09, Gromacs, Lammps).

Credits

ComputeScripts was created by Jianming Chen during his academic work in Prof. Zhigang Shuai's group.

License

Copyright 2008-2016 Jianming Chen under the MIT license. See the LICENSE file for more detailed information.

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Scripts that used to generate or treat various files in the electronic structure calculations

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