potfit uses the waf build system. It is fast, easy to use and written in Python, which makes a Python runtime mandatory.

The potfit source tree contains the waf binary in its root folder. It is used for all build related operations like configuration, building and cleanup. It provides an exhaustive help page when called with the –help argument:

./waf --help

Building potfit is split up into two stages: first a configuration stage and then a build stage. The configuration stage checks if all requirements for a building a binary with the requested options is possible and the build stage then invokes the compiler to create the binary.

The configuration uses the configure command from waf:

./waf configure <additional arguments>

A minimal configuration needs to specify at least the interaction (-i) and maybe the potential model (-m):

./waf configure -i pair -m apot

After the configuration stage is complete a summary of selected options will be shown:

potfit has been configured with the following options:
potential model      = apot
interaction          = pair
math library         = mkl

The build process can be start with the build command from waf:

./waf build

Since build is the default command it can also be omitted for brevity.

Once the build process is complete, there will be a line indicating the name of the created binary:

---> Successfully moved potfit_apot_pair_mkl to bin/ folder <---

Special options when compiling potfit can be set using the –enable- command line options during the configure stage. All available options are listed in the –help page from waf.

To enable support from stress, provide the –enable-stress option like this:

./waf configure -i pair -m apot --enable-stress

All enabled options will also be listed on the summary of the configuration stage:

potfit has been configured with the following options:
potential model      = apot
interaction          = pair
math library         = mkl
options              = stress

• Setting MKL path
• Setting compiler
• Setting debug options

???

How to edit wscript file, maybe create new subpage