Lammps executables work only when passing the full path

[ahmedabdelkawy]

Summary

• Whenever I try to choose one of the old lammps executables using the date string only, e.g., '2019.06.05', it fails. However, when I pass the full path for the executable, it works ('/cmmc/u/system/SLES12/soft/pyiron/dev/pyiron-resources-cmmc/lammps/bin/run_lammps_2019.06.05.sh')

• This is regardless of the potential/elements used (I tested different potentials/elements)

Expected Behavior

• Lammps should run using both definitions of executables.

Actual Behavior

• It only works when passing the full path

Steps to Reproduce

• Code to test

pr = Project(path='test')
structure_feo = pr.create_ase_bulk('FeO', 'rocksalt', a=4.3, cubic=True)

job_lammps_feo = pr.create.job.Lammps('lammps_feo_',delete_existing_job=True)
job_lammps_feo.structure = structure_feo.copy() 
job_lammps_feo.calc_static()

#uncomment one of the following lines to test both definitions
job_lammps_feo.executable= '2019.06.05'
#job_lammps_feo.executable= '/cmmc/u/system/SLES12/soft/pyiron/dev/pyiron-resources-cmmc/lammps/bin/run_lammps_2019.06.05.sh'

job_lammps_feo.run(delete_existing_job=True, run_mode='queue')

job_lammps_feo.decompress()
job_lammps_feo['error.msg']

[jan-janssen]

This might be related to https://github.com/pyiron/pyiron/issues/1421

[niklassiemer]

I agree, could you nonetheless post the corresponding error?

[ahmedabdelkawy]

'/bin/sh: 2019.06.05: command not found\n'