I was urged by Donnie Berkholz to submit these ebuils, and assign the bug to sci@gentoo.org. Unfortunately, ordinary users apparently cannot assign bugs (the Assign-To field is greyed out). The CAMP Open Software project is a collection of tools for atomic scale computational physics and chemistry, including two Ab Initio codes and a molecular dynamics code. IMHO, they belong in the sci-calculators category. I plan to maintain these ebuilds when new releases of the code are made, but not being a Gentoo developer (nor having the time to become one), I need somebody else to add them to the tree. Best regards Jakob Schi
I was urged by Donnie Berkholz to submit these ebuils, and assign the bug to sci@gentoo.org. Unfortunately, ordinary users apparently cannot assign bugs (the Assign-To field is greyed out). The CAMP Open Software project is a collection of tools for atomic scale computational physics and chemistry, including two Ab Initio codes and a molecular dynamics code. IMHO, they belong in the sci-calculators category. I plan to maintain these ebuilds when new releases of the code are made, but not being a Gentoo developer (nor having the time to become one), I need somebody else to add them to the tree. Best regards Jakob Schiøtz
Created attachment 79841 [details] The campos-asap package.
Created attachment 79842 [details] campos-asap/campos-asap-2.14.ebuild
Created attachment 79843 [details] sci-calculators/campos-ase/campos-ase-2.1.1.ebuild
Created attachment 79844 [details] sci-calculators/campos-dacapo-bin/campos-dacapo-bin-2.7.7-r1.ebuild I hope to later submit a source ebuild for this one. But it does not compile with the GNU fortran compiler.
Created attachment 79845 [details] sci-calculators/campos-dacapo-python/campos-dacapo-python-0.6.ebuild
Created attachment 79846 [details] sci-calculators/campos-gridpaw/campos-gridpaw-0.9.0.ebuild
Hi, Just wanted to assure you that I'm going to get to this as soon as I have time, it's near the top of my priority list.
Thank you very much. I am of course willing to maintain this by proxy, so if something is wrong in my ebuilds please tell me, so I can fix it. /Jakob
OK (3 months later), I've been spending some time lately working on science packages, etc, adding some and fixing some for gfortran. Does dacapo work with gfortran 4.1.1? How about g77?
(In reply to comment #9) > Does dacapo work with gfortran 4.1.1? How about g77? > Dacapo requires a Fortran 90 compiler. It is usually compiled with the Portland Group compiler, giving good performance. I *think* it works with recent Intel compilers (previous ones contained errors preventing it from compiling Dacapo). I do not know about gfortran. The main Dacapo maintainer is currently on paternity leave, he will be back next month, he may know. These issues (and performance issues) are the main reason I have so far only made a binary package for dacapo. Making a source package is on the to-do list. /Jakob
Alright. I will start testing this stuff with gfortran 4.1.1 and see how it works. If it all compiles, I will commit it. BTW, should any of these versions be updated, or are there any modifications to the ebuilds since they were attached?
Actually, none of the current ebuilds will compile anything with gfortran, since the Dacapo package is binary, and the other programs are written in C or C++. We have not made any new official releases since I made these ebuild. I expect we soon will, but I don't think it will require any changes in the ebuilds beside the name.
Yeah, definitely won't be adding the -bin ebuild. Will need to make a source-based version, and make sure it works w gfortran.
OK, I realise that -bin packages aren't exactly Gentooish. We should also check the performance of Dacapo if compiled with gfortran versus the binary one. With typical run times in days (if not weeks), a 25% performance increase is a lot. :-) /Jakob
Indeed. Using ifc rather than gfortran is also not a problem but isn't ideal. That would likely alleviate many performance concerns, although some tests have shown that gfortran performs closer to ifc than g77 ever did.
Aha, dacapo source code now available! https://wiki.fysik.dtu.dk/dacapo/Installation
Created attachment 99856 [details] campos-dacapo-2.7.7.ebuild I've got everything but dacapo working nicely. Here's the current state of my ebuild, which does not work. The generic target seems broken, and trying to run the command by hand fails miserably in netcdf with lots of "unclassifiable statement" and "non-numeric character in statement label" errors. make serial ARCH=generic FC90=gfortran F90FF='-M free ' FFLAGS="" DEFINES="-DFFTW -DQRAD_SWAP -DGENERIC
You can examine the ebuilds at http://gitweb.freedesktop.org/?p=users/dberkholz/overlay.git;a=tree and check them out using instructions in http://dev.gentoo.org/~dberkholz/overlay/.
It is in the dberkholz overlay. Please contact him, if inclusion in the tree is still wanted.
