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Algorithms for fast alignment of structures in finite and periodic systems.

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FASTOVERLAP

Algorithms for fast alignment of structures in finite and periodic systems.

INSTALLATION

Required packages

for compilation:

  1. fortran compiler
  2. fftw
  3. lapack

python packages:

  1. numpy: We use numpy everywhere for doing numerical work. It also installs f2py which is used to compile fortran code into modules callable by python.

  2. scipy: For some of the optimizers and various scientific tools

  3. hungarian: For permutational alignment

Compilation

To compile f2py modules run

$ ./compile.sh

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  • Fortran 85.2%
  • Python 14.6%
  • Shell 0.2%