Installation
Operating system(s)
Currently, installation and utilization of the CC-aims library is restricted to Linux-based systems. The reasons are twofold. First, both CC4S and FHI-aims, currently the only code, which uses the CC-aims interface, are designed for and tested on Linux systems. This is tightly linked to the second reason: Most if not all (major) HPC systems, for which ab-initio codes are usually designed, are Linux-based.
Dependencies
- A FORTRAN compiler (tested with gfortran version>7.5 and ifort version>19.1)
- A Message Passing Interface (MPI) implementation compatible with the compiler (MPI version>3.1).
- Scalapack (including underlying Lapack and Blas)
Installation
- Create a new directory:
mkdir cc-aims-dir
- Enter directory:
cd cc-aims-dir
- Clone repository:
git clone git@gitlab.com:moerman1/fhi-cc4s.git
- Enter source directory:
cd src/
- Compile CC-aims either using gfortran or ifort:
make
for gfortran ormake CONFIG=INTEL
for ifort - The compilation should take a couple of seconds, after which both a shared library
libccaims.so
and a static librarylibccaims.a
can be found in thesrc
-directory