On 31 March 2010 11:10, Peter Murray-Rust <[email protected]> wrote: > This is brilliant - thanks everyone. I had talked to some of the PSI people > two years ago but had forgotten about it. > > On Wed, Mar 31, 2010 at 11:55 AM, Noel O'Boyle <[email protected]> wrote: >> >> And of course, pyquante. Several packages use the Libint GPL library >> >> (http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html) >> including the aforemention PSI3 and MPQC. So does ORCA, but through >> the magic of licenses, this is not open source! >> >> Pretty much every plane-wave pseudopotential code is open source >> (Quantum Espresso, etc.) but these are not much use to chemists. >> >> - Noel >> >> On 31 March 2010 10:40, Ganesh V <[email protected]> wrote: >> > Hi Peter, >> > I know of two codes that are opensource and quite mature too: >> > PSI3: http://www.psicode.org/ >> > and MPQC: http://www.mpqc.org/ >> > ganesh >> > >> > I've briefly scanned the docs and they look great. So why don't we just > start using them and promoting them? Is there a catch? They are, of course, > compiled programs but this is a lot less painful than it used to be. I > imagine it's possible to create static images for distribution if required - > or indeed these probably exist. > > I would be keen to CML-ise these programs so that the output could be read > directly into CML-aware programs. I've done this for MOPAC, CASTEP etc. PSI3 > and MPQC are well written and will be much easier to adapt. > > Is there any reason why these should not become standard tools in chemistry > labs and classes and replace the current closed systems that so many people > are locked into? > > P
The biggest barrier to general usage is setting up the job. Do these have user interfaces? If not, can Avogadro bump this up their priority list? I'll work on it from the cclib end. Another interesting piece of software is ASE, which provides a common interface to setting up jobs for several of these programs. See https://wiki.fysik.dtu.dk/ase/index.html. Perhaps Avogadro can consider being a backend to this. - Noel > > > -- > 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
