[CPMD-list] current and future CPMD maintenance and development

[Alessandro Curioni]

Dear Axel,  Colleagues,

       I completely agree  that  as a community we should exploit better 
internal synergy and that the help of the many users around the world
        will be very important  to keep this community healthy, but  in my 
opinion one should be a little bit more careful with statements especially 
regarding the hard  work of other people.
 
        CPMD has always been a research platform and still will be in the 
future - this doesn't mean  that work should not be done to  make it more 
stable and easier to use
        for non standard features.   Indeed something along these lines is 
already happening   and  new people are starting to contribute.
 
        For example,  in next release we  will have - on top of some very 
new techniques for  parallel linear algebra for initialization & 
diagonalization, 
        an implementation of  the multi scale  shock method, 
        an easier setup for low spin excitation   together with a 
contributed suite to automatically test  correctness of results ( the 
latest contributed by Bochum). 

        One of the reasons for the slow down of releases of  the code is 
due also  to the realization from my side ( and others) that better and 
more thorough testing  is needed before 
        any new release would   distributed for general use - exactly due 
to the fact that most of the users are now  interested merely  in using 
the code in its standard parts.
 
        I want also to recall  that CPMD is  distributed by us for free 
for academic use - with no other rights e.g. to redistribute  it or parts 
added to it -     this has never been an obstacle
        to its development - but it is something should be always kept in 
mind -  and I suggest you all  to go back and read license conditions.

         Regarding Axel  suggestions about   the feedback : this is 
something serious and useful - indeed we have prepared a sort of  feedback 
form that I will send you all personally
         as soon as we go out with the new release. PLEASE DO NOT REPLY TO 
 this formulary to the list -  but directly to  my e-mail - We will  use 
these feedback very seriously so
          I hope you all will answer.

          We also plan to  upgrade the web pages- adding a page of known 
problems, bugs and a TO DO LIST - where we will make a list of things that 
should be
          done ( e.g.  checks an particular machines, missing or 
incomplete implementations, manual or test updates)    so anyone  could 
volunteer,
          get in contact with some experienced developers and be 
adequately acknowledge afterwards.

         Regarding the CPMD workshop - this has been for many years 
instrumental to keep CPMD and the community of main developers alive and 
also thank you to it 
         we could start the distribution of the code as it is now -    of 
course it cannot be perfect -  as most of the things in our world ........ 
 
         Of course any other SUGGESTIONS  are welcome .........

 

To finish - we are also studying possible initiatives to foster the code 
development, such as short internships or a CPMD  development prize - stay 
tuned!

 I really hope you will get cpmd3.12   under the x-mas tree!!!!!

 

Best Regards, 

Alessandro CURIONI, PhD
Manager, Computational Sciences
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8803 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-44-7248633
Fax: +41-44-7248958


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