[DFTB-Plus-User] How to install dptools

[Bálint Aradi]

On 11/05/2012 08:04 PM, Bhatt, Mahesh wrote:
> hello,
> I have TiO2_pdos and I tried to plot this as follows:
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> ls
> band.out    charges.bin   dftb_in.hsd   dos_o.1.out  dos_ti.1.out 
> dos_ti.3.out  dp_dos          h2.pbs.o394623
> bandout.py  detailed.out  dftb_pin.hsd  dos_o.2.out  dos_ti.2.out 
> dp_bands      h2.pbs.e394623
> msslax at inchcape:/storage/csc/msslax/dftbplus/mio-1-1/TiO2> dp_dos
> band.out dos_total.dat
> Traceback (most recent call last):
>   File "./dp_dos", line 9, in <module>
>     from dptools.bandout import BandOut
> ImportError: No module named dptools.bandout
> 
> When I tried to install dptools, I did according to instructions in
> README file. I found the following instructions:
>  python setup.py
>  python setup.py --prefix /home/user/dptools
>  export PATH=$PATH:/home/user/dptools/bin
>   export
> PYTHONPATH=$PYTHONPATH:/home/user/dptools/lib/pythonX.Y/site-packages

 X.Y stays for your actual Python version! So, if you have Python 2.7,
for example, PYTHONPATH must be

export
PYTHONPATH=$PYTHONPATH:YOURHOMEDIRECTORY/dptools/lib/python2.7/site-packages.

 And YOURHOMEDIRECTORY is the path to your home directory, like
/home/aradi on my computer for myself.

 In doubt, please contact your system administrator, who would
definitely know the fine details.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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