Test report by @smoors
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node300.hydra.os - Linux CentOS Linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/smoors/577af0bf49565754cb7a69b46d46f10d for a full test report.

@smoors could you add a comment explaining this one a bit more?

@smoors could you add a comment explaining this one a bit more?

there are 2 variants of this code: the parameter and the simulation variant.
the parameter variant generates the parameters, the simulation variant runs the simulation.
the annoying thing here is that both have the same executable name.

i changed the name of ReaxFF-param to ReaxFF and added the -param versionsuffix,
and also added another ReaxFF module with the -sim versionsuffix.
this way we prevent both modules to be loaded at the same time, so it's always clear which executable is used.

@smoors could you add a comment explaining this one a bit more?

there are 2 variants of this code: the parameter and the simulation variant. the parameter variant generates the parameters, the simulation variant runs the simulation. the annoying thing here is that both have the same executable name.

i changed the name of ReaxFF-param to ReaxFF and added the -param versionsuffix, and also added another ReaxFF module with the -sim versionsuffix. this way we prevent both modules to be loaded at the same time, so it's always clear which executable is used.

that's fair; might be worth adding a brief comment to the easyconfigs making it clear that you're intentionally using a versionsuffix to prevent loading both

Going in, thanks @smoors !

Going in, thanks @smoors!