aceto 0.0.5

Accelerated Charge and Energy Transfer Objects

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.