[Fsatom-comm] List of codes

[Xavier Gonze]

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Dear FSAtom-committee members,

Let's start the final step for the initialization
of the FSAtom Web site : the list of codes.

Remember, we want to have not only Free Software,
but also software under a different licensing scheme.

Actually, the easiest is to collect the links.
You will find attached to this mail a rather
extensive list of codes (about 30 codes) for Ab Initio
solid state physics calculation, established
over the years by Masayoshi Mikami for the
ABINIT project. One would have to add molecular
dynamics codes (MMTK, GROMACS, GROMOS, CHARMM, AMBER,
NAMD, GULP), pseudopotential generators
(from JL Martins, the Fritz-Haber Institute,
or David Vanderbilt'group), then codes for
Graphics (there is a large list of chemistry
Free Software on
http://france.fsfeurope.org/science/chimie.en.html ,
that I just discovered - note that it comes from
the FSF Europe - most of them are graphics ).

This will easily make more than 50 codes.
(I would need one hour to make such a list, in clean format)

But ... listing the code links, with their name,
will give little value to our site.
We need likely a short description that includes functionalities,
and the type of licence ...
Also, to discuss the maintenance now is important, because
it might lead to organisation choice.

So, I have for you a few questions, and possible answers :

I. Why is the list of codes important to us ?

Possible answers :
I.a. Because we want to promote their use, in the case
  they are Libre Software
  => we should put most of our effort on Libre Software,
  and have a description of these software
I.b. Because we want a list of developers, in order
  to set up workgroups for file standardisation, or
  testing, or for settting up workshops or tutorials
  => then, all software should be welcome, the description
  can be rough, but we need
  to set up a corresponding set of mailing adresses
I.c Anything else ??

II. Why not rely on links to existing lists
of codes (like the http://france.fsfeurope.org/science/chimie.en.html ).

Possible answers :
II.a. We need to have some control on the list to achieve
our goal. Existing lists will help us to maintain ours,
but it is not a substitute to it.
II.b. This is part of the visibility of FSAtom.
II.c. On the contrary, let us join the
  http://france.fsfeurope.org/science/chimie.en.html
  effort, and propose a list of "Atomic-scale simulation software",
  that would include some of the chemistry software, but also
  solid-state physics, biology simulation, pseudopotentials ...
  Then, our Web page would mention that we maintain this page
  for the FSF.

III. How to classify the codes ?

Possible answers :
III.a. According to theoretical framework, then to licence
  - Molecular Dynamics/Force Fields
  - Tight binding
  - Quantum Chemistry : Hartree Fock/MP/CC/CI
  - Density Functional
  - Pseudopotential generators
  - Quantum Monte Carlo
  - Many-Body Perturbation Theory (GW, Bethe-Salpether)
  - Miscellaneous ?!
III.b. According to licence (Libre/Proprietary)
  then, to theoretical framework ?
III.c. According to something else than theoretical framework ?

IV. How to maintain ?

Possible answers :
IV.a. When set up, wait for voluntary contributions.
  Need also to check periodically whether the links are
  still active. Every 6 months ?
IV.b. Allow for voluntary contributions, but the checking
  also include a survey of the Web. Every 6 months ?
IV.c. Can we find a voluntary ?

Please, could you answer to this mail within one week,
that is before Friday Octobre 11 ?

Thanks in advance !
Xavier








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