assert os.path.exists(topfile)
if solvate.output.returncode.result() != 0:
- logging.debug(solvate.output.erroroutput.result())
+ logging.debug(solvate.output.stderr.result())
raise RuntimeError('solvate failed in spc_water_box testing fixture.')
# Choose an exactly representable dt of 2^-9 ps (approximately 0.002)
output_files={'-o': tprfile})
tprfilename = grompp.output.file['-o'].result()
if grompp.output.returncode.result() != 0:
- # TODO: update for #3549
- logging.debug(grompp.output.erroroutput.result())
+ logging.debug(grompp.output.stderr.result())
raise RuntimeError('grompp failed in spc_water_box testing fixture.')
# TODO: more inspection of grompp errors...