GitHub - FreeON/freeon: Linear Scaling Electronic Structure (original) (raw)

********** Building FreeON **********

If you checked out the sources from the git repository, then you will have to build the configure script before you can configure and make the sources. This step has to be done only once however. After subsequent updates from git through "git pull" you will need to only make "make clean" and then "make" again.

In order to build the configure script run the script

./reconfigure.sh

which executes a series of commands that generate the configure script at the end. Now run the configure script. Run "./configure --help" to get a list of options it understands.

./configure

Once the sources are configured run

make make install

which will build the sources and install them. You should decide where you want to have the binaries installed when you run the configure script. The default is "/usr/local", i.e. the binaries are going to be installed in "/usr/local/bin". You can change this by running configure as

./configure --prefix=/some/other/directory

which will install the binaries into /some/other/directory/bin.

********** Making a dist (a tar file) **********

The tar file is made with

make dist

and is uploaded to savannah with

make dist-upload

This will also generate a signature of the dist tar file using gpg. Please verify that the dist works before uploading with

make distcheck

********** Cleaning the sources **********

To clean out the sources, there are several options:

make quickclean

will clean out most directories and avoid cleaning directories that are lengthy to rebuild, as for instance Modules.

make clean

will clean everything, i.e. all of the .o files and such.

make distclean

will really clean stuff, the directory will look like as if just unpacked from the tar archive.

make maintainer-clean

will go to town and clean out everything in addition to everything. This option should really only be used by someone who knows how to live with the consequences. It's not for the faint hearted.

********** Running FreeON **********

FreeON accepts several command line arguments. The most basic mode of running FreeON is by specifying only the input file:

FreeON something.inp

The output files will be named based on the name of the input file with an added PID (process ID) tag. One can also specify exactly what the output filename should be called by running FreeON in this way:

FreeON something.inp something.out something.log something.geometries