[Debichem-devel] Abinit (Was: r5051 - unstable/abinit/debian)
mbanck at debian.org
Sat Apr 19 17:28:36 UTC 2014
On Thu, Apr 17, 2014 at 09:04:24AM +0200, Andreas Tille wrote:
> ... but how do we continue from here?
I had a look at Abinit again yesterday/today, and the arch-independent
data is partitioned as follows:
135M testsuite input/output
41M pseudopotentials (for the testsuite)
41M HTML documentation
1.6M tutorial inputs (and data files)
None of those are strictly required to run Abinit, however, *some*
pseudopotentials are required to run any Abinit simulation. The question
is how useful the limited set of pseudopotentials is, and whether it
helps that they are shipped in (I propose) /usr/share/abinit/psp.
I had a quick look and the coverage for the HGH psps is quite good (86
elements, though only for LDA, not for any GGA functionals), while the
others are more spotty, and the naming scheme is quite inconsistent. If
anybody wants to do real research, I guess they will pretty quickly have
to come up and/or download their own pseudopotentials.
So I propose the following:
1. We install the pseudopotentials from tests/Psps_for_tests to
2. We install all files from tests/tuto*/Input/ into
3. We patch/modify the respective .files files to use
/usr/share/abinit/psp as prefix, not ../../Psps_for_tests or so. This
will make it possible to relocate the .in files (to some degree) and to
run them (I hope).
4. We install the HTML documentation in /usr/share/doc/abinit/html and
patch it up/include an index.html as top-level landing page (I already
did that some time ago).
5. We either don't ship the testsuite inputs/outputs for now, or at
least gzip all the reference outputs, and make the testsuite setup deal
with it. I suggest we do the latter as TODO, but don't delay an upload
due to it.
As for the packages, I propose we introduce an abinit-data package which
includes the pseudopotentials (and maybe later the testsuite
input/output). I think at least mid-term (jessie+1 or so) it makes
sense to move the contents of -doc over to -data and deprecate the -doc
package. Or do it already now, or never, I don't care either way.
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