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Showing 2 open source projects for "simple backup script"
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. -
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The Simple, Scalable, Script-based Science Processor for Measurements (S4PM) is a system for highly automated processing of science data, scalable up to large processing systems and scalable down to small, special-purpose processing strings.
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