Metadata-Version: 1.1
Name: aceto
Version: 0.0.5
Summary: Accelerated Charge and Energy Transfer Objects
Home-page: https://github.com/tmancal74/aceto
Author: Tomas Mancal
Author-email: mancal@karlov.mff.cuni.cz
License: MIT
Description-Content-Type: UNKNOWN
Description: 
                    Accelerated Charge and Energy Transfer Objects (ACETO) library
         
        Contains Fortran (2003) routines for some common tasks in quantum theory of molecular charge
        and energy transfer. 
        
        Preferred pronounciation of the library's abbreviation is the Italian one. ACETO means vinegar
        in Italian. The library is designed to add some extra flavour to another project, the Python
        open quantum system theory package Quantarhei (see http://github.com/tmancal74/quantarhei).
        
        
        HOW TO INSTALL ACETO
        --------------------
        
        Aceto can be installed on Linux and Mac
        
        Installation from source:
        
        One way of installing is by downloading source code from github.com. You need
        to configur the Makefile by changing the content of the 'conf/conf.in' file to point to
        a file containing gcc flags (gcc_linux.in and gcc_mac.in files are tested). Of course
        your system has to have gcc compiler istalled. Then you
        need to create a 'lib' directory in your home directory. This is a temporal 
        fix, but right now, shared library 'libaceto.so' is "installed" locally this way.
        Then you need to issue
        
        > make
        > make install
        
        series of commnads. You will be asked to confirm that a shared library that was
        created in the 'lib' subdirectory can be copied to the 'lib' directory in your 
        home directory.
        
        Binary installation:
        
        The installation procedure of Aceto is still in development. Currently we
        provide binary distribution for macOS and Linux compiled with gcc complilers
        through a Python egg awailable from PyPa via the 'easy_install' command. Typing
        
        > easy_install aceto
        
        will instal aceto, but in order for it to run correctly, you have to go to the
        directory whete aceto is installed (this informatio is displayed during
        installation by 'easy_install') and type
        
        > python postinstall.py
        
        You will be asked to confirm that the 'libaceto.so' file can be moved to the
        directory 'lib' in your home directory. If this directory is not present, you
        have to create it.
        
        
        Linux specific:
        
        On Linux it seems that LD_LIBRARY_PATH variable set in qrhei script which is
        used to run the quantarhei input files (as a subprocess) does not influence the setting for
        the subprocess. The solution is to export the LD_LIBRARY_PATH in something like
        .bashrc to point to the ${HOME}/lib directory.
Keywords: physics,chemistry,quantum mechanics,open quantum systems
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Education
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
