PyPES Extensible Library Files

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#        PyPES-ext - Python Extensible Potential Energy Surface Library           #
#                             Written by Marat Sibaev                             #
#             University of Canterbury, Department of Chemistry, 2016             #
#                                                                                 #
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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;
   -> tute_0: minimal working examples, will all keywords except those pertaining
              to force field definition (MOLECULE AND PESN) set by default 
   -> tute_1: basic input specification, derivative evaluation at equilibrium, 
              writing derivatives to separate files
   -> tute_2: geometry specification in Cartesian and internal coordinates, 
              geometry optimization with respect to energy, mass specification
              and normal mode analysis 
   -> tute_3: transformation between internal coordinates, saving force field in
              new set of internal coordinates or normal mode coordinates
   -> tute_4: working with force fields saved in normal mode coordinates
   -> tute_5a/5b: using PyPES to generate Cartesian derivative data, analogous
              to output from ab initio program packages. Wrapper scripts in a 
              range of languages that call PyPES and read in derivative data
   -> tute_6: structure of force-field modules, some comments on implementing
              new force fields, designed for force field developers
   -> tute_7a/7b/7c: doing normal mode analysis from a GAMESS .dat file,
              generating quartic force fields via numerical differentiation in
              rectilinear and curvilinear normal mode coordinates
   -> tute 8: coordinate transformation from QFF in rectilinear normal mode
              coordinates to QFF in curvilinear normal modes and back to higher
              order expansion in rectilinear normal modes

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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