Did your expert try "apt-get install mpqc"? This works for me on an old Ubuntu (9.04).
u...@ubuntu904desktop:~/Tools/cinfony$ apt-cache search mpqc libopenbabel-dev - Chemical toolbox library (development files) libopenbabel3 - Chemical toolbox library gabedit - graphical user interface to Ab Initio packages ghemical - A GNOME molecular modelling environment mpqc - The Massively Parallel Quantum Chemistry Program mpqc-support - Support programs and tools for MPQC openbabel - Chemical toolbox utilities python-openbabel - Chemical toolbox library (python bindings) - Noel On 31 March 2010 16:03, Peter Murray-Rust <[email protected]> wrote: > Many thanks Geoff > > Firstly I am excited that there are a significant number of Open packages > and certainly enough for what I want to do (I think I have some exciting > opportunities for the BO). > > I have just downloaded and compiled and run MPQC. Great! > > 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. > > I'm guessing that many BO users and followers would like a general-purpose > approach to QM routines. For example I want to do gas-phase molecule > optimization and possibly frequency calculation. This would also be a > reasonable requirement for an undergraduate course. Is there a way that BO > can remove some of the effort in evaluating or installing or customising > Open QM programs, perhaps by choosing a preferred one because it is easier > to understand/install/distribute or whatever. If so I suspect a lot of > people would be grateful. > > P. > > -- > Peter Murray-Rust > Reader in Molecular Informatics > Unilever Centre, Dep. Of Chemistry > University of Cambridge > CB2 1EW, UK > +44-1223-763069 > > ------------------------------------------------------------------------------ > 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 > > ------------------------------------------------------------------------------ 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
