Requirements

In order to facilitate the expressive programming ideas outlined above, LIBATOMS requires some extensions to the core Fortran 95 standard. These extensions are all part of Fortran 2003, although there are currenly no complete Fortran 2003 compilers available. They are also all part of the ISO ``Allocatable Technical Report'' standard.^1.2, which has been implemented by a number of modern compiler vendors. The extensions required are:

• Allocatable components within derived types
• Allocatable dummy arguments

At the time of writing, these features are known to be supported by the following compilers:

• Intel ifort version 8.1 or later
• g95 version 0.91 or later
• Pathscale pathf90 version 2.5 or later
• Portland group pgf90 version ?? or later
• Sun f95 version 8.3 or later
• HP Fortran V5.6 or later

LIBATOMS requires LAPACK and BLAS libraries. It has been tested using the Intel MKL library, but should work with any vendor supplied library.

If you want to use LIBATOMS on a parallel machine, you need an MPI library for that architecture with Fortran bindings (i.e. with a mpif.h header file). libAtoms has been tested with MPICH, LAM and Pathscale MPI, but should work with any standards complying MPI implementation.

To generate the LIBATOMS documentation, Python 2.4 or later and a working L^ATEX installation are required. If you want the HTML documentation then you will also need L^ATEX2HTML.