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usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC
MIT License
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How to run C++ code for calculating the activity coefficients #12

Closed GangqiangYu closed 2 years ago

GangqiangYu commented 3 years ago

The Open-source implementation of COSMO-SAC model is a greatly powerful and useful tool for the engineers and researchers. At present, I can use the .cosmo file to produce the .sigma file by the script “to_sigma.py”. I want to know how to run C++ code for calculating the activity coefficients because I don’t have a relatively rich Python experience. I carefully look at your publication (https://pubs.acs.org/doi/10.1021/acs.jctc.9b01016), but it is not found details for the calculation of activity coefficients. Could you provide a step-by-step tutorial similar to “VT-2005 database” (COSMO-SAC-VT-2005_Procedure.pdf) on calculating activity coefficients? If that is possible, I think this will greatly promote the wider and more convenient application of three models COSMO-SAC 2002, COSMO-SAC 2010, COSMO-SAC-dsp for the more scholoars who do not have a programming foundation in their future scientific research. I look forward to hearing from you！ COSMO-SAC-VT-2005_Procedure.pdf

ianhbell commented 3 years ago

There are some C++ examples in the tests: https://github.com/usnistgov/COSMOSAC/blob/master/tests/catch_tests.cpp

GangqiangYu commented 3 years ago

Thanks very much for your positive reply. I will carefully look at it.

ianhbell commented 3 years ago

The python interface is based upon the C++ one, so all the code you find in Python should map one-to-one to C++, just a few syntax changes are required.