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

[Chris Walker]

Francesco Pietra <chiendarret at gmail.com> writes:

> I dare adding a comment. I don't see mentioned here MPQC, a general
> package for electronic quantum calculations in vacuum. It is GNU and
> furnished as a deb package. 

Indeed. When I wrote the e-mail, I was thinking of additional packages
- however it would have been better to include them, so apologies for that. 

Packages already in Debian:

abinit
mpqc
openmx
psi3

> I used MPQC a couple of years ago,
> noticing the structure optimization algorithm as the most efficient I
> have ever come across. No wonder for a code that is born parallelized
> in C, object oriented (while most other classical codes were born
> serial in Fortran, speeding up being requested to the compiler). I
> have no shares with MPQC, actually I had to abandon it because it is
> not being developed toward tasks that are a must in chemistry, such as
> time-dependency and binding to MM codes, while modern meta-functionals
> for DFT have not been included).  Should, however, these tasks not be
> needed, in my opinion MPQC is the code of choice in the whole spectrum
> of this type of code. My wish is that MPQC finds funding to become a
> leader of codes for chemistry.
> 

That's useful information. 

Chris

PS The licence for mpqc is not listed on the wikipedia page. It would
be nice if someone could correct that.

PPS I'll leave the rest of the mail in so that all the packages are in
one mail.

> 
> On Tue, Feb 3, 2009 at 5:27 PM, Chris Walker
> <chrisw at chiark.greenend.org.uk> wrote:
> > 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.
> >
> >
> > --
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> >