
Atomsk/src
==========
 
This folder contains the source code of Atomsk.
 
The source code is divided into several sub-folders.

/include/
This folder contains global variables, informations about atoms, messages,
general functions and subroutines (including e.g. neighbor search), and so on.
Routines in this folder are self-sufficient and do not depend on routines in
other folders (although some may depend on LAPACK).
They form the base of the program.

/input/
The input folder contains routines that read atomic input files from the disk,
and load the data into memory (RAM).
They depend only on the routines contained in the /include/ folder.

/output/
The output folder contains routines that write the data contained in the
memory (RAM) into output files on the disk.
They depend only on the routines contained in the /include/ folder.

/options/
The options folder contains routines that transform the atomic data
that is contained in the memory (RAM).
They depend only on the routines contained in the /include/ folder.

/modes/
The modes folder contains routines that perform particular operations,
like merging two or more atomic systems, or compute a particular property.
They depend on routines contained in /include/, /input/, /output/, and /options/.
 
atomsk.f90
This source file is the main program.
It depends on routines contained in all folders:
/include/, /input/, /output/, /options/, and /modes/.