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@@ -5,7 +5,7 @@ A collection of perl scripts that automate computational chemistry calculations
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Intended for repetitive workflows with user-defined calculation settings within Materials Studio. Outputs band structure and polarizability parameters useful for semiconductor candidate screening.
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### Documentation
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Extensive installation documentation and usage instructions included as a Word document.
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Extensive installation documentation and usage instructions for High-throughput Workflow are included as a Word document.
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## Pressure Series Workflow
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This script continuously pressurizes crystal systems in a stepwise fashion without the interruptions associated with manual calculations. Calculation settings hardcoded to Schatschneider group settings, but can be modified in the source code.
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