[CPMD-list] Compilation of cpmd2cube

[Axel Kohlmeyer]

On Mon, 24 May 2004 kohsj at ihpc.a-star.edu.sg wrote:

AK> Dear Dr. Kohlmeyer,
AK> 

AK> I'm sorry, but what does it mean by "adapting the makefile"?  Do I
AK> have to make any changes to the original "Configure" code in the
AK> /SOURCE folder?  If yes, how can the changes be made?

adrian,

you have a makefile for cpmd (which you create with ./Configure) and
then there is the makefile distributed with the cpmd2cube software.
to compile cpmd2cube you have to load the distributed makefile
into an text editor and then edit the FFLAGS, LFLAGS definitions
for your system. usually you can use most but not all from the 
cpmd makefile, but since cpmd2cube is written in (mostly) fortran90 
and free format, whereas cpmd is written in (mostly) fortran77 and
fixed format, there are small differences. this is what i mean
by 'adapting'.

there are no changes to be made in the cpmd sources (especially
not to the Configure file).

hope this clears the confusion,
	axel kohlmeyer.

AK> 
AK> Thanks for your patience and assistance.
AK> 
AK> 
AK> 
AK> ----- Original Message -----
AK> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
AK> Date: Friday, May 21, 2004 6:52 pm
AK> Subject: Re: [CPMD-list] Compilation of cpmd2cube
AK> 
AK>  On Fri, 21 May 2004 16:16:49 +0800  kohsj at ihpc.a-star.edu.sg wrote:
AK>  
AK>  > 
AK>  > Hi,
AK>  > 
AK>  > I'm currently attempting to convert a binary DENSITY file to a 
AK>  readable visual 
AK>  file.  I've downloaded cpmd2cube from your website and extracted it. 
AK>  How can I c
AK>  ompile and create the cpmd2cube.x file?
AK>  > 
AK>  > Thanks!
AK>  
AK>  hi,
AK>  
AK>  you need to adapt the makefile, type make and hope for the best. <g>
AK>  the flags can be largely taken from the cpmd makefile.
AK>  the version distributed alongside cpmd-v3.9 will have a
AK>  Configure script similar to the one from cpmd.
AK>  
AK>  axel.
AK>  
AK>  
AK>  > _______________________________________________
AK>  > CPMD-list mailing list
AK>  > CPMD-list at cpmd.org
AK>  > http://www.cpmd.org/mailman/listinfo/cpmd-list
AK>  > 
AK>  
AK>  --
AK>  
AK>  =======================================================================
AK>  Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
AK>  Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
AK>  Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
AK>  D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
AK>  =======================================================================
AK>  If you make something idiot-proof, the universe creates a better idiot.
AK>  _______________________________________________
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AK>  CPMD-list at cpmd.org
AK>  http://www.cpmd.org/mailman/listinfo/cpmd-list
AK>  
AK> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================