P4V: Difference between revisions
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Install packages necessary for build: | Install packages necessary for build: | ||
sudo apt-get install libfltk1.1-dev python2.6-dev g++ libglu1-mesa-dev python-gtk2-dev python-pysqlite2 | sudo apt-get install libfltk1.1-dev python2.6-dev g++ libglu1-mesa-dev python-gtk2-dev python-pysqlite2 | ||
Optional: if you want to rebuild src/cp4vasp_wrap.cpp: | Optional: if you want to rebuild src/cp4vasp_wrap.cpp: | ||
sudo apt-get install swig | sudo apt-get install swig | ||
rm src/cp4vasp_wrap.cpp | rm src/cp4vasp_wrap.cpp | ||
Change Makefile as follows: | Change Makefile as follows: | ||
vi Makefile | vi Makefile | ||
line #19: SITE_PACKAGES = $(PYTHON_HOME)/dist-packages | line #19: SITE_PACKAGES = $(PYTHON_HOME)/dist-packages | ||
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Build and install p4VASP: | Build and install p4VASP: | ||
make | make | ||
sudo make install | sudo make install | ||
To prevent a Segmentation Fault when running p4VASP: | To prevent a Segmentation Fault when running p4VASP: | ||
mv /usr/bin/p4v /usr/lib/p4vasp/p4v.py | mv /usr/bin/p4v /usr/lib/p4vasp/p4v.py | ||
and create a new /usr/bin/p4v as follows: | and create a new /usr/bin/p4v as follows: | ||
sudo vi /usr/bin/p4v | |||
#!/bin/sh | #!/bin/sh | ||
export LD_PRELOAD=libstdc++.so.6 | |||
exec /usr/lib/p4vasp/p4v.py | |||
Install packages necessary to run: | Install packages necessary to run: | ||
sudo apt-get install python-numeric python-numeric-ext | sudo apt-get install python-numeric python-numeric-ext | ||
Run p4VASP: | Run p4VASP: | ||
p4v | p4v | ||
Revision as of 10:00, 8 September 2010
go back to Main Page, Computational Resources, GUIS
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:
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
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