[DFTB-Plus-User] How to install dptools

[Riccardo Petraglia]

Hello,

I never used this dptools, anyway... you could try to do:

python -V

in order to be sure you are running a version of python >=2.6;
with

python setup.py --help

you get some help (you have to run all this command from the directory 
where you can find the README file).
 From this help you can see that with

python setup.py build

it should "compile" the package
and with

python setup.py install

as root user, it should install the package.

Riccardo

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
> Actually I don't understand these lines meaning, one of my lab member 
> also tried to follow these instructions, but he could not install it.
> Please let me give hint how can I install it in simple steps with full 
> details.
> Mahesh
> ------------------------------------------------------------------------
> *From:* dftb-plus-user-bounces at dftb-plus.info 
> [dftb-plus-user-bounces at dftb-plus.info] on behalf of Riccardo 
> Petraglia [riccardo.petraglia at epfl.ch]
> *Sent:* Monday, November 05, 2012 5:46 PM
> *To:* User list for DFTB+ related questions
> *Subject:* Re: [DFTB-Plus-User] How to install dptools
>
> Hello,
>
> Could you provide some more information? Where the procedure fails?
>
> Riccardo
>
> On 11/05/2012 06:27 PM, Bhatt, Mahesh wrote:
>> Hi,
>>
>> I tried to install dptools 0.1p3 in dftb+_1.2.1 version, but I can't 
>> do anyway following the installation instructions in README file. 
>> Could any body give me some hints how can I do it? As I am beginner 
>> of DFTB+ and linux also, so plz let me tell in simple steps.
>> I could not understand anything given in README file.
>>
>> Mahesh Bhatt
>> University of Warwick
>>
>>
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>
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