Cluster Expansion Monte Carlo

Please consult the official CLEASE repository instead.

Documentation page

Dependencies

• SWIG (newer than version 3.0) (not anymore!)
• GCC (has to support multithreading)
• Python packages listed in requirements.txt

Installation

Install all the dependencies on Ubuntu

sudo apt-get update
sudo apt-get install g++

Install the python dependencies (at the moment this only works for Python 2)

pip install -r requirements.txt

Install the package

pip install .

Run the all tests

python tests/runner.py

Examples

Examples of application of the package are listed below

• Ground State of Al-Mg
• Monte Carlo in SGC Ensemble
• Computing Free Energy From MC data
• Free Energies in the SGC ensemble
• Using MC observers to extract information on each MC step

Troubleshooting

1. Missing C++ version of CE updater try to install with

   pip install -e .

   instead.

2. Compilation fails During development of this package it has mainly been compiled with GCC, so if compilation fail it can be worth testing

   env CC=gcc CXX=g++ pip install -e .

   note that a GCC version supporting openMP is required.

3. Installing with Intel Compilers If installing with Intel compilers prepending some paths before the pip command might help

   CC=icc LINKCC=icc LDSHARED="icc -shared" pip install .

Guidelines

Any code that is in this repository should have at least one unittest located in the tests folder. The minimum test required is that the code does what it is supposed to do without raising unexpected exceptions. Code producing results that can be verified against some reference values, should also include tests verifying that the code produce the desired result.

At any time ALL tests in the tests folder should pass, meaning that

python tests/runner.py

should give no errors.