Pysic is currently in development and not yet properly tested. Nonetheless, the source code is available through github if you wish to try it out. The code is provided with no warranty or support.
When you download Pysic, you should receive a package containing three directories doc, fortran, and pysic. The directory doc contains the reStructuredText (.rst) source files used for generating the documentation (with Sphinx). For readability, check the online version. The directories fortran and pysic contain the Fortran and Python source code, respectively. In addition to these folders, there should be a readme.txt file containing installation instructions and a Makefile for compiling with make.
This section gives brief instructions on how to compile Pysic.
To run Pysic, you will need Python 2.x and the numpy and scipy modules. For dynamic simulation, the ASE package is required. Some plotting tools also require the matplotlib package, but Pysic will work without it.
To compile the Fortran core, one needs a Fortran 90 compiler and f2py (the latter is part of numpy.) For compiling an MPI compatible version, an MPI-Fortran compiler is needed.
To compile Pysic, go to the directory where you have the Makefile and folders fortran and pysic, and enter the command make <target> on command line, where <target> is for instance serial or parallel. A list of available targets are shown with the command make help.
The default compilers listed in the Makefile are gfortran and mpif90. You may need to edit the names of the compilers to match those available on your system.
By default, make creates the pysic Python module as a folder named pysic (or pysic_debug etc., depending on the type of compilation) in the folder build. To run Pysic, copy the folder pysic to wherever you wish to run your simulations and import it in Python with import pysic.
The Python part of Pysic does not have to be compiled separately, but the Fortran core must be. In order to link the Fortran and Python sides together, you need to compile the code with the f2py tool, which is part of the numpy package.
The Fortran part is compiled with the commands:
f2py -m pysic_fortran -h pysic_fortran.pyf PyInterface.F90
f2py -c --fcompiler=gfortran --f90exec=mpif90 --f90flags="-D MPI" \
pysic_fortran.pyf Mersenne.F90 MPI.F90 Quaternions.F90 Utility.F90 \
Geometry.F90 Potentials.F90 Core.F90 PyInterface.F90
The first run creates the interface file pysic_fortran.pyf from the Fortran source file PyInterface.F90. The second run compiles the rest of the code in a native Fortran mode and creates the Python accessible binary file pysic_fortran.so. From this file, the subroutines of PyInterface.F90 are callable as Python functions.
Above, the gfortran and mpif90 compilers are used, but change the names to whichever compilers you wish to call. The flag --f90flags="-D MPI" invokes the preprocessor which picks the MPI part of the source code. To compile a serial version, leave this flag out.
The created pysic_fortran.so appears in Python as a module pysic_fortran.pysic_interface. The package structure of pysic expects to find it at pysic.pysic_fortran.pysic_interface, i.e., the .so file should be in the folder pysic (the root folder of the Python package). The Makefile should take care of putting it in the right place, but if you decide to compile the Fortran part manually, keep in mind that the file needs to be moved there.
For further information on compiling with f2py, consult the f2py manual.
Below is a list of tools one may find useful or even necessary when using Pysic: