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SuAVE-Software / source_v2.0

The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of structural properties of chemical interfaces regardless of chemical composition, asymmetry, and level of atom coarseness. It employs differential geometry techniques, enabling the representation of chemical surfaces as fully differentiable. The SuAVE software v2.0 is fully parallel and benefits from a compiler that supports OpenMP.
GNU General Public License v3.0
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Missing files for new users #1

Open diegoenry opened 2 years ago

diegoenry commented 2 years ago

Denys, apparently it’s not straightforward for a new users to run SuAVE. Therefore, it could benefit from:

  1. A README file with a sort description2.
  2. A manual file, with a list of input parameters for each program. I would do it in .rst format and use “read the docs” to build documentation for you.
  3. Compilation instructions (a Make file would be great)
  4. A folder with example files
  5. A link to publication
SuAVE-Software commented 2 years ago

Diego,

I would like to thank you for the comment. Fortunately, this is available on the official Suave website (https://www.biomatsite.net/suave-software). This GitHub page is still being developed and I hope to cover all points as soon as possible.

Please have a look at the website. You will see a Tutorial, Readme file explaining how to use and how to compile the code.

As to the publication, please see:

Santos, D. E. S.; Coutinho, K.; Soares, T. A. (2022) Surface Assessment Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. Journal of Chemical Information and Modeling.

Santos, D. E. S.; Pontes, J. F. S.; Lins, R. D.; Coutinho, K.; Soares, T. A. (2020) SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling, v. 60(2), p. 473-484.

diegoenry commented 2 years ago

Right on ! I’ll stay tuned for the documentation updates.