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
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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