PyPES Extensible Library Files

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#                                                                                 #
#        PyPES-ext - Python Extensible Potential Energy Surface Library           #
#                             Written by Marat Sibaev                             #
#                          Updated by Deborah Crittenden                          #
#             University of Canterbury, Department of Chemistry, 2017             #
#                                                                                 #
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The extensible PyPES library includes a collection of semi-global potential energy 
surfaces in a range of different coordinate systems, including rectilinear and 
curvilinear normal modes and a selection of internal coordinate systems. Force
fields may be expanded up to 6th order in any supported coordinate system, and 
interconverted between coordinate systems. This version of PyPES also enables 
force fields in rectilinear or curvilinear normal mode coordinates to be generated
on-the-fly from ab initio quantum chemical data, by interfacing with the quantum
chemistry programs GAMESS or CFOUR. 

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#                               Contents Summary                                  #
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The full distribution is provided in the .tgz file:
   PyPES_Extensible_Library.tgz
To extract the contents:
   tar xvfz PyPES_Extensible_Library.tgz
This package contains:
-> code:  python and cython source code, with subdirectories;
          -> force_field: force field parser code and force field data file/s
          -> wrappers: a set of code fragments to read and parse derivative data
                       generated by PyPES-ext 
-> docs:  LaTeX source and compiled manual, with benchmark frequency data
-> tutes: examples of how to use PyPES-ext, each in a separate subdirectory.
          See the manual in the docs directory for more details.

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#                           Installation Instructions                             #
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Change into the code directory:
   cd PyPES_Extensible_Library/code
Remove any old compiled module files (*.so), if existing:
   ./make_clean
Compile new module files from C source (requires Cython + C compiler):
   python setup_cyth.py build_ext --inplace
Add this directory to your path

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#                              Usage Instructions                                 #
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Syntax:
   pypes_lib.py input_file (output_file - optional, see manual)

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#                                   Licensing                                     #
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All code contained herein released under the MIT license, 
see MIT_license.txt in docs subdirectory for terms and conditions