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p4vasp

Copyright notes: The p4vasp is distributed under the General Public License version 2 (GPL2).

For more information and support visit www.p4vasp.at.

Binary distributions

Binary distribution contains a single executable file. Place this file at a convenient location (e.g. Desktop) and add it to the system PATH. P4vasp is a portable application - it can be started from a usb drive.

Source-code distributions

Compilation Quickstart

For local installation run:

   $ ./install-local.sh

For global installation run:

   $ ./install.sh

Installation (local)

  1. Make sure you have all the dependencies. In Ubuntu you can do it with a supplied script: install/install-ubuntu-dependencies.sh
  2. If there are previous versions of p4vasp, uninstall them. You can do it with the uninstall.sh residing in the P4VASP_HOME directory.
  3. Unpack the file:
   $ tar -xvzf p4vasp-x.x.x.tgz
  1. Change directory:
   $ cd p4vasp-x.x.x
  1. Configure:
   $ make local
  1. check and adjust the paths in install/Configuration.mk
  2. Install:
   $ make install
  1. Add path to p4v in the .bashrc
   $ make bashrc

Installation (global)

  1. Make sure you have all the dependencies. In Ubuntu you can do it with a supplied script: install/install-ubuntu-dependencies.sh
  2. Uninstall the old version (as root): This usually (depending on your installation) can be done with an uninstall script:
   $ sudo bash /usr/lib/p4vasp/uninstall.sh
  1. Unpack the file:
   $ tar -xvzf p4vasp-x.x.x.tgz
  1. Change directory:
   $ cd p4vasp-x.x.x
  1. Configure:
   $ make config
  1. install (as root):
   $ make install
  1. If something goes wrong
    • Run the diagnostic.py script, it may provide you with some hints.
    • Check FAQ
    • We can try to help you if you visit forum at www.p4vasp.at, please provide us with the output from diagnostic.py.

Installation (MacOS)

  1. You will need X11 and the command-line tools for Xcode. For Xquratz(X11), visit their website For command-line tools:
   $ xcode-select --install
  1. For FLTK installation, we use homebrew's fltk: Install homebrew:
   $ /usr/bin/ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"

Install fltk:

   $ brew install fltk
  1. Install other necessary library:
   $ brew install python@2 pip gcc gtk+ pygtk —with-libglade && pip install pyopengl numpy
  1. Apply patch to the sourcefile:
   $ patch -p0 -i MacOS.patch
  1. Copy the Makefile.MacOS to Makefile in the p4vasp root directory and in the src and odpdom directory:
   $ cp Makefile.MacOS Makefile
   $ cp odpdom/Makefile.MacOS odpdom/Makefile
   $ cp src/Makefile.MacOS src/Makefile
  1. Run make and install:
   $ make local && make && make install
  1. The executable should located at ~/p4vasp/bin

Starting:

Start with: p4v

Look at the documentation in the doc/intro/intro.html (or /usr/lib/p4vasp/doc/intro.html, when installed), if you need some clues how to deal with the p4v GUI.

Some people prefer command-line tools and automatic scripts to a graphical interface. For those, there are some simple scripts in the utils directory (/usr/lib/p4vasp/utils). They are also a good example for the p4vasp-API.

P4vasp package embeds the odpdom library, that is available also as a separate project and a slightly modified version of the piddle library. Both odpdom and piddle are available under the LGPL License (see odpdom/COPYING).

This package as well may contain other packages (in ext directory) under various open-source licenses: fltk, sqlite and pysqlite. These packages are provided for convenience only to make the installation easier.