[Debichem-devel] abinitio QM packages - was Re: Extensible Simulation Package for Research on Soft matter

[Chris Walker]

I'm sending this to debichem-devel as well as debian-science. 

Andreas Tille <tillea at rki.de> writes:

> On Mon, 2 Feb 2009, Chris Walker wrote:
> 
> >> Andreas Tille wrote:
> >>> thanks to a hint from Helge Kreutzmann I had a look at ESPResSo++
> >>>
> >>>     http://espresso.scai.fraunhofer.de/
> >
> >
> > Should I add these to the physics and chemistry task packages? Have
> > you, or anyone else filed RFP bugs for them?
> 
> I would really apreciate this.

In order not to duplicate these in physics and chemistry, I've added
these as prospective pacakges to the physics task. Given their number
they probably deserve a task of their own (which could then be
included by both physics and chemistry).


Depends: ESPResSo++
Homepage: http://espresso.scai.fraunhofer.de/
License: Not yet known (hopefully free)
Pkg-Description: Extensible Simulation Package for Research on Soft matter
 ESPResSo is a highly versatile software package for the scientific
 simulation and analysis of coarse-grained atomistic or bead-spring
 models as they are used in soft matter research, with emphasis on
 charged systems.

Depends: quantumespresso
Homepage:  http://www.quantum-espresso.org/
License: GPL 
Pkg-Description: Electronic structure calculations 
 Integrated suite of computer codes for electronic-structure calculations and
 materials modeling at the nanoscale. It is based on density-functional theory,
 plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Depends: PWscf
Homepage: http://www.pwscf.org/
License: GPL 
Pkg-Description: Electronic structure calculations 
 Computer code for electronic-structure calculations within Density-Functional
 Theory and Density-Functional Perturbation Theory, using pseudopotentials and a
 plane-wave basis set.

Depends: cp2k
Homepage: http://cp2k.berlios.de/
License: GPL 
Pkg-Description: Electronic structure calculations 
 Perform atomistic and molecular simulations of solid state, liquid, molecular
 and biological systems. It provides a general framework for different methods
 such as e.g. density functional theory (DFT) using a mixed Gaussian and plane
 waves approach (GPW), and classical pair and many-body potentials.

> 
> > There seem to be lots of quantum chemistry/solid state physics
> > programs - many of them free. Wikipedia has a list[1] of the
> > functionality that each provides. Has anyone done a more thorough
> > review of their merits?
> 
> A review of these and adding those who might be interesting to
> the apropriate tasks files would be reasonable.
> 

DACAPO
DFT++
GPAW
OCTOPUS
PyQyante

All have free licences and would be potential candidates (at least
according to wikipedia). In addition there are some where the licence
is not listed by [1], and several where a no cost "academic" licence
is available[2].

Chris

> > [1] http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software

[2] This always raises the question about whether the authors might be
persuaded to release a free version.