Qsnake
------

Qsnake is a free open-source electronic structure software licensed
under the GPL. It combines the power of many existing open-source
packages into a common Python-based interface.

Mission: Creating a viable free open source alternative to Gaussian,
Castep, Gamess, Wien2k and Vasp.

Compilation
-----------

$ cmake .
$ make

How to run abinit
-----------------

Install abinit into sage and make sure that "sage" is in your path, e.g. if you
type "sage" in any directory, the Sage program will pop up (this is necessary
for qsnake to pick up the right paths to abinit). Run tests using "./test" and
make sure the abinit tests are enabled (if abinit is missing, they are
automatically disabled). Look into qsnake/calculators/tests/test_abinit.py for
examples of usage.

Installation
------------

You can either use qsnake in tree, then nothing is necessary, you are done.

Or install it out of the tree:
First set the installation prefix during the cmake run:

$ cmake -DCMAKE_INSTALL_PREFIX=/tmp/xx .

And then just install it:

$ make
$ make install

Licensing
----------

The qsnake core is BSD licensed when used as such. When distributed with all
the third party packages (batteries included) it becomes GPL, due to some
packages being GPL.

Tests
-----

Tests are executed by:

$ ./test

Links
-----

Currently we only interface abinit. However, we should interface all
interesting opensource programs. Here is a (not exhaustive) list:

http://abinit.org/
http://openmx-square.org/
http://www.psicode.org/
http://www.quantum-espresso.org/
http://www.pwscf.org/
https://wiki.fysik.dtu.dk/gpaw/
https://wiki.fysik.dtu.dk/ase/
http://pyquante.sourceforge.net/
http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page
http://dft.physics.cornell.edu/
http://dcwww.camd.dtu.dk/campos/Dacapo/


another list is here:

http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software