Dear Josef, many thanks for your interest in and kind words for our work.
I just made a handful of telephone calls and I have been told that NMR functionalities are very close to be available in the Quantum Espresso distribution. There seems to be a nasty bug which is still escaping a close hunt, but I am confident that in a few weeks a first release of "pwnmr" (or whatever ...) should be available. Once again, many thanks for your consideration and patience. Stefano Baroni On Nov 17, 2006, at 2:25 PM, Josef Zwanziger wrote: > Dear Colleagues and especially Davide Ceresoli, > > First, thanks for the suggestions about CPMD, I had in fact checked > into > that and had found as Davide points out too that it is implemented > in a > way that effectively restricts it to light atoms, which is not the > area > of the periodic table I'm working in. > > More importantly, I'm concerned from Davide's reply that he or any of > the developers might think that I as a user do not appreciate their > contributions and the fact that it's not a commercial venture and they > have many other pressing issues. The fact is that I think pwscf is a > wonderful tool, beautifully executed and supported, and I am extremely > grateful for their efforts. I only wrote because, as a heavy NMR user, > this new feature will be especially important for me and my colleagues > in the community, and when I saw in the anonymous CVS download that it > no longer appeared, I became concerned that the project had been > closed. > I am very happy to hear that it is going forward and look forward to > using it. > > Davide also points out that everyone can help in this project, and I > assume that includes me, so Davide, if you want to suggest specific > places I could help, we can discuss what I can do. > > all the best, and thanks again to the developers for this project, > > Joe > -- > Josef W. Zwanziger > Prof. of Chemistry and Canada Research Chair in NMR Studies of > Materials > Director, Atlantic Region Magnetic Resonance Centre > Dept. of Chemistry > Dalhousie University > Halifax, NS B3H 4J3 Canada > > tel: 902.494.1960 > fax: 902.494.1867 > email: jzwanzig at dal.ca > web: http://jwz.chem.dal.ca > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20061117/922c11d9/attachment.htm
