Accelerated Charge and Energy Transfer Objects
Switch branches/tags
Nothing to show
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
aceto
docs
m4
src
tests
.gitignore
Makefile.am
Makefile.in
README.rst
aclocal.m4
ar-lib
bootstrap
compile
configure
configure.ac
cy_setup.py
install-sh
missing
setup.cfg
setup.py

README.rst

Accelerated Charge and Energy Transfer Objects (ACETO)

Aceto is a Fortran (2003) library containing 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:

The safest way of installing Aceto is by downloading source code from GitHub. You need 'git' and a Fortran compiler installed on your system. Currently we support 'gnufortran', but some more compiler will follow soon. Get the source code by typing:

> git clone https://github.com/tmancal74/aceto

This will create a directory 'aceto' in your working directory. To compile, enter the directory:

> cd aceto

Aceto uses autotools to manage compilation of the Fortran source code. Compilation proceeds in the usual autotools way, i.e.

> ./configure > make

This results in compilation of the Fortran/C part of the aceto library. To create an installable python package type the following:

> python setup.py bdist_wheel

which compiles Python part of the package and links it with the Fortran part. It also creates a *.whl file in the 'dist/' subdirectory To install the wheel, enter the 'dist' directory and use 'pip'

> cd dist > pip install 'aceto_wheel_file'

Use the file you find in the 'dist' directory instead of 'aceto_wheel_file'. I recommend to enter the 'dist' directory before you install - in this way the installation is the same as if you just downloaded the wheel file from internet. Some problems with 'pip uninstall' can occur if you install from the source directory.

Binary installation:

The installation procedure of Aceto is still in development. Currently, without any warranty, we provide binary distribution for macOS. Windows will follow soon (it is hoped). Use 'pip' to install the binary version:

> pip install aceto

You might need to have gfortran installed on your system even if you install binaries due to dependency on the fortran shared libraries.