[DFTB-Plus-User] How to install dptools
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Mon Nov 5 20:04:05 CET 2012
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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