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Tue Jul 31 13:20:57 EDT 2018

Kevin F. Garrity NIST

This is the initial release of a cluster + spring constant expansion fitting program. It uses the energies, forces, and stresses of DFT calculations from a first principles code like Quantum Espresso or VASP to fit a classical model, which can then be used to treat larger unit cells or to compute thermodynamic quantities using classical Monte Carlo sampling.

Please see preprint at https://arxiv.org/abs/1808.00090

The code is designed to treat solid solutions and magnetic materials, but it can also be used to fit force constants for single phases.

The main way to learn about the code is to look at the examples.

Documentation:

See documentation/

Installation:

This program is written to work with python 2.7, with a few critical parts in cython and Fortran that have to be compiled.

The following common libraries are required, and are often included with python distributions:

 numpy
 scipy
 matplotlib

These additional libraries are less common and are also required:

  sklearn - Machine learning software
  May be installed using the pip command:
  sudo pip install -U scikit-learn
  otherwise consult http://scikit-learn.org/stable/install.html

  spglib (or pyspglib) - space group symmetry analysis software
  May be installed using the pip command:
  sudo pip install --user spglib
  otherwise consult https://atztogo.github.io/spglib/python-spglib.html#python-spglib

After installing the necessary libraries, the necessary compilation command is

 ./compile.x

which simply goes into the src/ directory and runs make

To add the python directory to your path, please run:

  cd src
  PYTHONPATH=$PYTHONPATH:`pwd`:
  export PYTHONPATH

You may want to add the path to your .bashrc

The compilation currently is hard-coded to use gfortran and uses distutils to install the cython code. I also distribute the .c code created with cython, but it is not human readable.

If you have a better way to install the code, or any other comments, please let me know.

Also, please let me know if you find this code useful, or if you need features added, or you are deeply confused.

kevin.garrity@nist.gov

Disclaimer:

The purpose of identifying the computer software related to this work is to specify the computational procedure. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology.

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