ljzhou86 / SISSO

A data-driven method based on compressed-sensing for identifying descriptors for materials properties and functions

Version SISSO.3.0, June, 2019.
This code is licensed under the Apache License, Version 2.0

References:
R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L. M. Ghiringhelli, Phys. Rev. Mater. 2, 083802 (2018).
R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli, J. Phys.: Mater. 2, 024002 (2019).

Please use the corresponding new input templates when switch to this version.
See the wiki page for the list of published works using SISSO for materials discovery.

Installation

This program is written in Fortran 90. A MPI Fortran compiler is needed for the installation.
E.g.: go to the folder "src" and do:
"mpiifort -O2 var_global.f90 libsisso.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name"
or
"mpigfortran -O2 var_global.f90 libsisso.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name"
(The code compiled using mpiifort was found ~1.5X faster than that using mpigfortran from my tests)

Note: if 'mpi' related errors present during the compilation, please open the file 'var_global.f90' and replace the line " use mpi " with " include 'mpif.h' ". However, " use mpi " is strongly encouraged
(https://www.mpi-forum.org/docs/mpi-3.1/mpi31-report/node411.htm).

Modules in the code:

• var_global.f90 global variables
• libsisso.f90 library of subroutines and functions
• DI.f90 for model sparsification
• FC.f90 for feature construction
• SISSO.f90

Running SISSO

Input Files: "SISSO.in" and "train.dat". The input templates can be found in the folder "input_template". To run SISSO, put in your job-submission script e.g.: 'mpirun -np xxx SISSO >log ' or 'srun SISSO >log'

Output:

• File SISSO.out: all the information regarding parameter setting, feature space, and the best descriptors/models
• Folder models: the top ranked candidate descriptors/models
• Folder feature_space: SIS-selected subspaces (feature data and names)
• Folder desc_dat: the data for the best descriptors/models
• Folder residual: residual data generated at each iteration
• Files convex2d_hull (convex3d_hull): the vertices of the 2D (3D) convex hulls for classification

About

Created and maintained by Runhai Ouyang. Please feel free to open issues in the Github or contact Ouyang
([e-mail]) in case of any problems/comments/suggestions in using the code.