On Wed, Mar 31, 2010 at 12:26 PM, Noel O'Boyle <[email protected]> wrote: > On 31 March 2010 17:19, Peter Murray-Rust <[email protected]> wrote: >> >> >> On Wed, Mar 31, 2010 at 5:43 PM, Geoffrey Hutchison <[email protected]> wrote: >>> >>> > More accurately, however, I have watched while a compchem syadmin expert >>> > has spent an hour compiling MPQC. This requires the BLAS/LAPACK library >>> > which took him a considerable time to tame - and he's been through this >>> > before. If I'd had to do this myself (and I do know how to make make and >>> > configure in general terms) it would have taken me a week or probably >>> > longer. It was NOT trivial. >>> >>> No offense, but if a "compchem sysadmin expert" has problems with >>> BLAS/LAPACK and has done it before, they're not really an expert. >>> BLAS/LAPACK (or ATLAS) are easy to install on every Linux workstation or >>> server I have ever used. Indeed, on most compchem Linux machines, it's >>> already installed. >>> >>> >> Well I won't go into it in detail, but the point is that there are people >> who find this easy and people who don't. Among other things we have to >> compile it on machine A in a static manner and transfer it to a grid where >> most of the libraries have been stripped off. >> >> But in any case *I* didn't find it easy. Firstly you have to *compile* the >> program. I've done a lot of compiling (but not recently). I went to >> http://www.mpqc.org/mpqc-snapshot-html/compile.html >> and tried to follow the instructions. I failed. I am not stupid or >> incompetent, simply ignorant. There are a lot of people like me who do not >> normally compile Linux programs and who get turned off very rapidly indeed >> by the compilation problem. >> >> If I had been wanting to run it on a Windows machine what would I have done? >> There is no binary on the MPQC site and no indication of how to compile it >> in Windows. It's not trivial. >> >> So I reiterate my problem. Many people want to use compchem programs and >> don't know where to start or how to proceed. There is currently a priesthood >> of compchemists which makes it very difficult when you don't have one at >> hand. >> >> I have no idea what apt-get is and it's not on the MPQC compile page. >> >> The point I am trying to make is that I am suggesting the BO try to make it >> easy for chemists, not Linux / Ubuntu / Debian experts , to run a small >> number of Open programs. I don't want to compile them, only run them. I know >> what the programs do. I do not know and I don't want to know what the >> compilers do. Is there a way the BO can help? > > I do agree. All C++ open source projects (OpenBabel included) should > make use of the OpenSUSE build system to provide binaries for all of > the Linux distributions.
And/or work with distribution packagers. For instance, there are a few Debian/Ubuntu chemistry software maintainers on this list. Encouraging more people from other distros, mac, and Windows might help. > Apologies for the reference to "apt-get" which wasn't very clear. I > should have said that MPQC is included in the Debian and Ubuntu > repositories. This means that the binary is already available. You > just need to find the package manager on your menu. There have been > some movements towards adding the appropriate button to websites so > that the package manager is automatically invoked when you click on > "install it!" but as far as I understand, this does not work for most > of the major Linux distributions. It works for Ubuntu at least if you're using Firefox, but of course "Use your package manager to install ..." is the most reliable at this point. This is where I think Linux shines, though of course it's got its own issues. Windows sounds truly awful for this sort of thing, so maybe something could be done there. OS X seems sort of in-between. It's heritage makes it more amenable to creating binaries but it doesn't have a built-in distribution system. So overall I would think two useful things would be: 1) attract people who have enough expertise to set up build systems for Windows especially who can do the compiling. 2) have a more centralized place to distribute the binaries for Windows and OS X. People shouldn't have to know where MPQC is or where it's development is done prior to getting it, IMO. The should just say "I need a good quantum chemistry tool to do ..." and a binary pops up. -Jordan ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
