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gRASPA-HTC: high-throughput-calculations

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@Zhaoli2042 Zhaoli2042 released this 28 May 04:11
· 161 commits to main since this release
v-htc
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Learn about vigilant mode.

A standalone version of the gRASPA code that runs a GCMC simulation per CUDA block.
Source code and example input files included.

The user needs to provide a folder with structures (in .cif format) with a list of frameworks in the same folder.

See simulation.input file included for more information.

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