Generate Function Arguments

[MSiggel]

Currently we generate individual datreants and folders with

def write_bench(top, tmpl, nodes, gpu, module, tpr, name, host, time):

the tpr argument is very gromacs specific and should be removed in the future once NAMD is implemented. It currently does not impair the code but is unused in the when running this for NAMD.

[mimischi]

The tpr argument was only added recently. We pass the name of the corresponding tpr file to write_bench, after ensuring that it actually exists. In regards to #29: we could already solve this issue in there.

[mimischi]

This issue will be solved when #49 is merged.

MDBenchmark/mdbenchmark/mdengines/namd.py

Line 97 in 1137aad

def write_bench(top, tmpl, nodes, gpu, module, name, host, time):

MDBenchmark/mdbenchmark/mdengines/gromacs.py

Line 108 in 1137aad

def write_bench(top, tmpl, nodes, gpu, module, name, host, time):

But generally we should keep in mind to simplify the code and try to merge the two write_bench functions into one generalized function.