Gentoo Archives: gentoo-science

From: "Honza Macháček" <Hloupy.Honza@×××××××.cz>
To: gentoo-science@l.g.o
Subject: Re: [gentoo-science] Fwd: [gentoo-dev] About maintaining sci-physics/abinit
Date: Mon, 19 Mar 2012 15:03:26
In Reply to: [gentoo-science] Fwd: [gentoo-dev] About maintaining sci-physics/abinit by justin
On 03/19/2012 02:48 PM, justin wrote:
> Hi, > > is anybody willed to maintain abinit? > > I will help and guide you if needed. > > > Thanks justin
Well, I am sort of maintaining it for myself, committing to the overlay. But this is about the main tree, with respect to the plan of leaving Abinit in the overlay only, isn't it? At present, I am taking particularly long time with 6.12.1, since the upstream developers took finally a big leap forward with the version of BigDFT they use, some old stuff to compile Abinit with external BigDFT stopped working (the libraries are organised somewhat differently), and I would like to go directly to the latest version (1.6.0, has started using pkg-config) instead of the second latest (1.6-tuto). I have cleaned up the mess after your improvements to the BigDFT ebuild, but I am postponing my commit of it until I have the new Abinit compiled with its use (my old abinit ebuilds, by the way, are broken by your removal of the old BigDFT versions). BigDFT has changed from 1.6-tuto to 1.6.0 more than I have expected, so I may have to try and actually understand a bit some of its routines that Abinit calls. On my way to the new ebuilds I am contemplating the case of libabinit. Abinit by default does not install it, it even does not offer that as a configure option, only its main Makefile allows creating the library. As far as I have found, it does not use it, the library is just a package of some stuff, internal otherwise, that might be of interest to other projects, like BigDFT. So if we install libabinit separately by its own ebuild, Abinit itself will ignore it. Abinit uses (optionally) the libraries of BigDFT (and I am not sure if libabinit depends on them, if selected, or not); the in-tree ebuild (I've forgotten it even exists) just allows Abinit to download BigDFT (as well as several other plug-ins) during compilation(!) and compile its own copies of its own selected versions, my ebuild uses all the options as external libraries. BigDFT uses libabinit, and I have not yet tried to set it up against an external copy; actually I have not yet even installed such a copy from the Abinit sources, I am just studying the way to do so. Since the 1.6-tuto version (well, maybe even before, but Abinit has not, until recently, used anything beyond 1.2.x, and last time I tried patching it for 1.3.x or newer, I failed miserably) BigDFT not only compiles its own libabinit from its own selection of the Abinit sources (possibly modified, I have not looked into this), but even installs it. Thus Abinit using BigDFT will have to link against libbigdft along with libabinit, provided by BigDFT; if I manage to install libabinit from the Abinit package, as well as to compile BigDFT against it, there will at least be a circular dependency. Maybe the best solution would be to compile BigDFT inside Abinit, after all. Does anyone use BigDFT on its own? I am currently thinking of that but I do not plan to stop using Abinit, and as far as I know, nobody has yet complained of BigDFT being sci-libs/bigdft instead of sci-physics/bigdft. Sorry for too long a comment. I am afraid I have missed the right way of discussing overlay ebuilds. So I am silently committing my ebuilds from time to time, and cursing loudly (in a discreet seclusion) those who contribute to the same ebuilds, often breaking my stuff. With best regards Honza Macháček P. S. Only when I started my first calculations with BigDFT, and it occured to me I could possibly view their results in v_sim, I noticed there already is sci-visualization/v_sim ebuild thanks to Jérôme Borme, Andreas K. Huettel, yourself, and Dongxu Li, the last Changelog entry by Dongxu Li complaining of the Abinit installation. Just then I realised that Abinit, left to its own devices, install completely bogus pkg-config file, and does not even install the libraries (different from libabinit) that it advertises there. I am working on that currently (looks easy, I hope) but I wonder: Is the roundabout way I have got known there is this work to do just my fault, just a symptom of my moderate psychopathy, or is it a symptom of some communication deficiency syndrome of the overlay?