The help text implies that openmm should read config.in.ini if the provided --config option (a) is not present, or (b) has no argument. The script behavior does not reflect this. To make things more intuitive, I think we should do one of the following:
1) Make this option not have a default, or a blank default
2) Make this option read 'config.in.ini' if (a) or (b) above
--config <String>
Default: 'config.in.ini'
Path to a configuration file to load from. The configuration files contains
settings for all of the MD options. Every option can be either set in the
config file and/or the command line. (see `--help-all`).
I get the following output if I pass an empty argument to --config with config.in.ini present in the directory. If I use --config config.in.ini the behavior is normal.
leeping@fire-08-01:~/projects/VSP26-Water-Series/TIP36/Validations/H25RTA.Final1/OpenMM.216$ openmm --config | tee openmm.out
Traceback (most recent call last):
File "/home/leeping/local/bin/openmm", line 5, in <module>
pkg_resources.run_script('openmm==0.2', 'openmm')
File "/home/leeping/.local/lib/python2.7/site-packages/setuptools-0.6c11-py2.7.egg/pkg_resources.py", line 489, in run_script
File "/home/leeping/.local/lib/python2.7/site-packages/setuptools-0.6c11-py2.7.egg/pkg_resources.py", line 1207, in run_script
File "/home/leeping/local/lib/python2.7/site-packages/openmm-0.2-py2.7.egg/EGG-INFO/scripts/openmm", line 1119, in <module>
openmm.initialize()
File "/home/leeping/local/lib/python2.7/site-packages/openmm-0.2-py2.7.egg/EGG-INFO/scripts/openmm", line 738, in initialize
super(OpenMM, self).initialize(argv)
File "/home/leeping/.local/lib/python2.7/site-packages/openmm-0.2-py2.7.egg/ipcfg/openmmapplication.py", line 182, in initialize
self.config_file_path = next(arg_iter)
StopIteration
The help text implies that
openmm
should readconfig.in.ini
if the provided--config
option (a) is not present, or (b) has no argument. The script behavior does not reflect this. To make things more intuitive, I think we should do one of the following:1) Make this option not have a default, or a blank default 2) Make this option read 'config.in.ini' if (a) or (b) above
I get the following output if I pass an empty argument to
--config
withconfig.in.ini
present in the directory. If I use--config config.in.ini
the behavior is normal.