CP-PAW code package

See https://cppaw.org for further information (Currently, the description on https://cppaw.org refers to an older release and does not apply to the present implementation.)

Configuration and Installation instructions

Important

The installation instructions are for the current version of the CP-PAW code. The instructions may not be applicable to older versions of the code. Installation process is under current development. Please report any issues to the developers.

Requirements

• fortran compiler (e.g. gfortran, ifort)
• pkg-config, latexmk, GNU Make (version 4.3 or later)
• bash, cpp, ar
• tex (latex) distribution (e.g. TeX Live)
• LAPACK, BLAS, FFTW3, MPI (optional), LIBXC (optional)
• tools: xmgrace, gnuplot, avogadro1

Installation

1. Download the cppaw distribution from Github.
2. Unpack the distribution in a directory. I will refer to this directory as the base directory.
3. Add the following lines to your profile (e.g. ~/.zshrc, ~/.bashrc, ~/.profile). Replace the definition of PAWDIR by the name of the base directory.

   export PAWDIR="path to your cppaw distribution"
   export PATH=${PAWDIR}/bin/fast:${PAWDIR}/bin/fast_parallel:{PAWDIR}/bin/dbg:${PATH}
   

4. Execute the following commands in the base directory:

   ./paw_install
   

5. If this does not work, the defaults in the parmfile may not be suitable for your system. In this case, copy the default parmfile to the base directory and edit it.

   cp src/Buildtools/defaultparmfile ./parmfile
   

6. After editing the parmfile open paw_install and add -f parmfile as argument for paw_build.sh:

   src/Buildtools/paw_build.sh -f parmfile -c fast 
   src/Buildtools/paw_build.sh -f parmfile -c fast_parallel
   

7. Consult the manual doc/manual.pdf for further information.

License

The CP-PAW code is distributed under the GNU Public License Version 3. See the LICENSE file.