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