P4V

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P4VASP is a library for processing outputs from a VASP program (http://cms.mpi.univie.ac.at/vasp/Welcome.html) It is focussed mainly on the new xml output format, but it offers also limited support for some older formats (POSCAR, INCAR).

P4Vasp contains also an extensible GUI for visualisation and an api for (reasonably) easy creation of extension applets.

For people, who want to write just a simple script rather than an real applet, the easiest way to get informations from the vasprun.xml file is to use the XMLSystemPM class defined in p4vasp.SystemPM.

View pdf Installation:

p4vasp_ubuntu_installation

To install p4VASP version 0.3.20 (http://download.wavemol.org/software/p4vasp/p4vasp-0.3.20.tgz) in Ubuntu 10.01, it can see this information (http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.7812).

Install packages necessary for build:

sudo apt-get install libfltk1.1-dev python2.6-dev g++ libglu1-mesa-dev python-gtk2-dev python-pysqlite2

Extract the p4vasp-0.3.20.tgz in /opt:

mv *p4vasp-0.3.20.tgz /opt
cd /opt
tar -zxvf p4vasp-0.3.20.tgz
cd p4vasp-0.3.20

Optional: if you want to rebuild src/cp4vasp_wrap.cpp:

sudo apt-get install swig 
rm src/cp4vasp_wrap.cpp

Change Makefile as follows:

vi Makefile

line #19: SITE_PACKAGES = $(PYTHON_HOME)/dist-packages line #143: #chmod -R 755 $(P4VASP_HOME)/doc/api/c

Build and install p4VASP:

make 
sudo make install

To prevent a Segmentation Fault when running p4VASP:

mv /usr/bin/p4v /usr/lib/p4vasp/p4v.py

and create a new /usr/bin/p4v as follows:

sudo vi /usr/bin/p4v

#!/bin/sh 
export LD_PRELOAD=libstdc++.so.6 
exec /usr/lib/p4vasp/p4v.py

Install packages necessary to run:

sudo apt-get install python-numeric python-numeric-ext

Run p4VASP:

p4v