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rmcgibbo / openmm-cmd

OpenMM Command Line Application
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Default config file does not work. #32

Open leeping opened 10 years ago

leeping commented 10 years ago

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