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

[Axel Kohlmeyer]

On Sun, 25 Nov 2007, Alessio Alexiadis wrote:

AA> Dear all,

dear alessio and the rest,

[...]

AA> ab-initio simulations. This conversion to quantum-mechanical 
AA> methods, however, is not as easy as the previous one and for me it 
AA> required (and still requires) a certain amount of hard work to ‘fill 
AA> the gaps’. For the moment I know the minimum amount of theory to 
AA> understand the basics of the method but I’m far from being confident 
AA> enough to ‘touch’ the code.

your situation and the related problem, is what many other "new"
CPMD users are facing and documenting your experiences while you
are trying to figure out how everything works, could be extremely
useful to everybody else. for many experienced users, there are 
many details that are "understood" and just used correctly without
thinking. this does not apply to new users, and finding and documenting
why certain choices are made, would be very important. especially,
since many don't have an expert sitting in the office next door.  

AA>   Said that, if there is any way I can help with my little 
AA> experience, I would like to do so. Currently, I’m working in 

one project where anybody can help, is to document which combinations
of pseudopotentials/parameters do work for which kind of calculation
and what not. having a list of requirements for certain calculations
in the manual would be a great help and furthermore it would document
where some work is still needed. this would not require to change any
code (or at least not right away) and still be extremely useful.

a second project would be to try out and document options that
are yet undocumented. many of those are documented in the comments
of the respective input parser sources others are not documented
at all. ...and again, it would be useful to know what works and 
what not and collect inputs that demonstrate those features. this
is not only a useful project to the CPMD community, but would also
help a lot in learning the CPMD code (in fact, this is how i learned
most of what i know about CPMD and found quite a few bugs as well).

AA> nanofluidics and I’m studying the flow of fluids like water or 
AA> carbon dioxide in carbon nanotubes. Maybe, I can contribute to the 
AA> tutorial section with some examples. Let me know.

completing the tutorial would be another project. the problem with
compiling/writing tutorial material is that it is rather time 
consuming to check everything and then to write it down in a clear 
and understandable way. again, this is a great opportunity to learn
a lot about CPMD by yourself and in the dialog with experienced users
here on the mailing list, people can have potential mistakes easily
corrected. one of the most common problems is that people start with
their project, i.e. the most complicated system, right away and then
struggle a lot until they get to useful results, since you have to
understand the technical side and the science. picking a few easy
problems and trying to solve and understand them, will take away
the problems with the technical side and lets you focus on the
science later and i am convinced that this can be in total much
faster than working on your project right away.

best regards,
   axel.

AA>    
AA>   Ciao
AA>    
AA>   Alessio
AA> 
AA>        
AA> ---------------------------------
AA> Get easy, one-click access to your favorites.  Make Yahoo! your homepage.

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.