Pyrough v1.2 available

New version available with:

• Hexagonal-like crystal structure (hcp, wurtzite, etc.)
• Diatomic material available (ex: NiAl, ZnO, etc.)
• New "precipitate in matrix" function. It allows to design a rough precipitate embedded in a 3D-periodic matrix. The precipitate can be of any shape already available in Pyrough (sphere, cube, block-like shape, cylinder, Wulff-shape). Any combination of crystal structure and orientation can be used for both the precipitate and the matrix.
• Update of the "grain" object for modeling rough grain boundaries:
  • In some cases, atoms of grain 2 near a boundary were incorrectly assigned to grain 1. This bug has been fixed, at least for the tested case (please reach out if the issue persists).
  • Grain 2 is now elastically stretched to fit the dimension of grain 1, improving the continuity at the boundary.
• New "-test_pyrough_execution" option that ensures the correct implementation of Pyrough by sequentially testing all .json files in the examples/ folder.
• Additional examples provided in the examples/ folder.
• Minor bugs solved.
• Documentation updated.
  

Pyrough v1.1 available

New version available with:

• Replacement of the Hurst exponent by the generalized roughness exponent eta
• Doc updated
• Few bugs solved

Pyrough v1 available!

First release of Pyrough, please check the documentation or have a look to the article (H. Iteney, J.A.Gonzalez-Joa, C.Le-Bourlot, T.W. Cornelius, O. Thomas, J. Amodeo, Pyrough: A tool to build 3D samples with rough surfaces for atomistic and finite-element simulations, Comput. Phys. Commun. (2023) 108958. https://doi.org/10.1016/j.cpc.2023.108958.) for more information. JA