Proposal and questions about chemistry Debian packages
Hello all,
I have some questions regarding Debian's attitude towards scientific
programs.
First an introduction:
In the Computational Chemistry mailing-list (listserv is
chemistry-request@ccl.osc.edu, archived at ccl.osc.edu and
http://ccl.osc.edu/chemistry.html)
there are lately more and more questions about the availability of
quantum chemical software under Linux.
This seems to be impeded by the current lack of trust in the current
versions of gcc and g77 for heavy computational work.
I know work is progressing rapidly on these programs but am too stupid
to really help out significantly in this area (I tried).
Also, there was a large discussion on this mailinglist about object-
oriented (or more general: "modern") programming and the problem of
legacy Fortran code ("Dinosaur" programs).
The legacy code is often commercial (or QCPE), and mostly *very* large
(hundreds of thousands of lines of Fortran), very complex, and overgrown
with creeping featurism and obsolete or even redundant bits of code.
An example:
In one program which I hesitate to name, I found 3 diagonalization
algorithms doing the same thing (only 2 were used, the third apparently
forgotten) and 3 complete periodical tables of the elements
(in exactly the same format).
I see the problem as this: good programs for Q.C. are available, but
commercial and/or very difficult to debug and extend. Most of them
are written in Fortran 77, with bits in Fortran IV even, and they are
not often well documented.
In my opinion, these factors limit the usability of quantum chemistry
programs by the free software community (both users and programmers).
It might be good if source-available Q.C. programs (preferably not
completely in Fortran, but that is my prejudice) were available for the
low-priced Linux workstations as, say, Debian packages! In many countries
research in Q.C. is slowed down because programs and (large) workstations
are too expensive.
I am a PhD student in something that could be described as comp.chem,
and have recently obtained a new program for molecular modelling. It was
produced under the GPL and (very well) written in C (IMHO).
Now my questions are these:
- there is no section for chemistry or quantum chemistry yet in the
Debian distribution. Do you think there would be anyone besides me who
would like to have one? To start collecting the freeware programmature
floating around on the 'net to an interoperating suite of quantum
chemistry, modelling, and data conversion programs for both students
and professionals in chemistry.
- If I contact the author of this 'moldy' program, Keith Refson, and
ask his permission to compile and package it for Linux (only i386 for
now), in which Debian mailinglists must I discuss this proposal to get
it accepted?
Thank you for reading all this, and I hope GNU, Debian and Linux will
continue to flourish in the future!
PS: I have seen the debian-bugs database. I can fully understand if your
response is: "the Debian team has about 11000 other tasks at hand now",
and in that case I'll search out a bugreport that I can solve instead.
Greetings,
Frits Daalmans
Conformational Analysis
Gorlaeus Laboratoria
Leiden, The Netherlands
E-mail: frits@chemde5.leidenuniv.nl
Tel: [+31] (0)71-5274505
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