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Water-order-v1.2

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@shoubhikraj shoubhikraj released this 18 Sep 15:34
· 57 commits to main since this release
9a7da07

This is the version 1.2 of Water_order. It uses psf-reader which means psf files can now be used for the topology. (Previously topology was guessed from pdb). Additionally, it also catches floating point overflows/underflows.

Precompiled executable for Water_order for Windows, compiled with Visual Studio Community 2019, and linked dynamically to chemfiles are provided. To use, first extract the zip archive, then install the vcredist_x64.exe (Visual C++ dlls, required for OpenMP), unless you already have the redistributables for 2019 installed. Then Water_order.exe can be run from the command line.

The executables are compiled for 64-bit machines only.