Adapted Version SISSO.3.0.2, June, 2020 for Windows. 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 corresponding input templates when switching to a new version. See the wiki page for the list of publications with SISSO for materials discovery.

Installation

A MPI Fortran compiler is needed for the compilation. We used the Intel Fortran Compiler and Intel MPI Library. For example, go to the folder "src" and do
1). mpiifort -fp-model precise var_global.f90 libsisso.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name
or
2). mpiifort -O2 var_global.f90 libsisso.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name

Note:

• option 1) enables better accuracy and run-to-run reproducibility of floating-point calculations; option 2) makes it faster but tiny run-to-run variations may happen between processors of different types e.g. Intel and AMD. Thus, option 1) is recommended if accuracy and reproducibility are more focused than speed.
• 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 ', '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

The original SISSO version is created and maintained by Runhai Ouyang. Please feel free to open issues in the original Github repository or contact Ouyang
(rouyang@shu.edu.cn) in case of any problems/comments/suggestions in using the code.
This is an adapted version for Windows.

Other SISSO codes

SISSO original: https://github.com/rouyang2017/SISSO
MATLAB: https://github.com/NREL/SISSORegressor_MATLAB
Python interface: https://github.com/Matgenix/pysisso