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scripts/create_castep_input/ReadMe.md
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## Summary
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-Allows the user to generate a CASTEP input set of files (.cell and .params) for a structure viewed in Mercury.
+Allows the user to generate a set of CASTEP input files (.cell and .params) for a structure viewed in Mercury.
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scripts/create_gaussian_input/create_gaussian_input.py
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"""
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This script will generate a generic Gaussian input file
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-Input: CSD Identifier as a string
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-Output: HTML File to working Directory
+Input: CSD Identifier as a string or .mol2
+Output: GJF input file
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Author: Andy Maloney 2015
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