Equilibrium defect concentrations and solute site preference in intermetallic compounds
pydii requires pymatgen, sympy and monty packages.
If not available already, use the following steps.
Install git, if not already packaged with your system.
Download the pydii source code using the command:
git clone https://github.com/pydii/pydii.git
Navigate to pydii root directory:
cd pydii
Install the code, using the command:
python setup.py install
The command tries to obtain the required packages and their dependencies and install them automatically.
Access to root may be needed if virtualenv is not used.
# The package can be installed at non-standard locations using the command:
python setup.py install --prefix PYDII_ROOTDIR
where PYDII_ROOTDIR is your choice of directory. In UNIX/Linux environments, add PYDII_ROOTDIR to PATH and PYTHONPATH variables by the following commands:
export PATH=$PATH:PYDII_ROOTDIR export PYTHONPATH=$PYTHONPATH:PYDII_ROOTDIR
From the pydii, go to examples folder by typing:
cd examples
The examples folder contains two subfolders for Al3V and NiAl intermetallic systems. For a description of the compounds and how to generate the defect concentration profiles, refer to the manuscript.