2. Installing the phaseshifts package

The phaseshifts package requires CPython 2.6 or later and also uses the numpy, scipy and periodictable packages. Currently, it has only been tested extensively with Python 2.7 on Windows, so there are no guarantees with other platforms. To perform a setup follow the steps below.

1. Install the numpy, scipy and periodictable packages.

   On systems compatible with PyPI this can be done using the command:

   pip install numpy scipy periodictable

   Or if you have the easy_install package:

   easy_install install numpy scipy periodictable

   Older versions of numpy & scipy did not allow simultaneous installation - if you experience problems then try first installing numpy before attempting to install scipy.

   The periodictable package allows lookup of the most common crystal structure for a given element and is instrumental in many of the convenience functions contained in the model module.

   Alternatively download and install these packages manually following the instructions provided for the respective packages.

2. To install the phaseshifts package:

   python setup.py install

   With any luck the package has been installed successfully. A set of test scripts are provided, however a simple check may suffice using an interactive session of the python interpreter:

   >>> import phaseshifts
   >>> from phaseshifts.lib import libphsh  # compiled FORTRAN .pyd or .so using f2py
   

   If these execute without errors then it is likely that all is well, but in case of problems or bugs please use the contact provided below and I will do my best to address the problem quickly.

Tip

On Windows systems it may be easier to install a scientific python distibution rather than install the dependencies from source - Python(x,y) with mingw (gcc & gfortran) installed is highly recommended.