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

Chris Walker chrisw at chiark.greenend.org.uk
Tue Feb 3 16:27:08 UTC 2009

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.


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].


> > [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. 

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