p4vasp

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

4) Change directory:

   $ cd p4vasp-x.x.x

5) Configure:

   $ make local

6) check and adjust the paths in install/Configuration.mk 7) Install:

   $ make install

8) 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

3) Unpack the file:

   $ tar -xvzf p4vasp-x.x.x.tgz

4) Change directory:

   $ cd p4vasp-x.x.x

5) Configure:

   $ make config

6) install (as root):

   $ make install

7) 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

2) 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

3) Install other necessary library:

   $ brew install python@2 pip gcc gtk+ pygtk —with-libglade && pip install pyopengl numpy

4) Apply patch to the sourcefile:

   $ patch -p0 -i MacOS.patch

5) 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

6) Run make and install:

   $ make local && make && make install

7) 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.

orest-d / p4vasp

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