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openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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Validate CLI error #24

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

I have been trying to use the master branch to run validation on some molecules but get the following error even when asking for the CLI help. command openff-benchmark validate

error: 

 File "/Users/joshua/miniconda3/envs/qcsubmit/bin/openff-benchmark", line 33, in <module>
    sys.exit(load_entry_point('openff-benchmark', 'console_scripts', 'openff-benchmark')())
  File "/Users/joshua/miniconda3/envs/qcsubmit/bin/openff-benchmark", line 25, in importlib_load_entry_point
    return next(matches).load()
  File "/Users/joshua/miniconda3/envs/qcsubmit/lib/python3.7/site-packages/importlib_metadata/__init__.py", line 105, in load
    module = import_module(match.group('module'))
  File "/Users/joshua/miniconda3/envs/qcsubmit/lib/python3.7/importlib/__init__.py", line 127, in import_module
    return _bootstrap._gcd_import(name[level:], package, level)
  File "<frozen importlib._bootstrap>", line 1006, in _gcd_import
  File "<frozen importlib._bootstrap>", line 983, in _find_and_load
  File "<frozen importlib._bootstrap>", line 967, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 677, in _load_unlocked
  File "<frozen importlib._bootstrap_external>", line 728, in exec_module
  File "<frozen importlib._bootstrap>", line 219, in _call_with_frames_removed
  File "/Users/joshua/Documents/Software/openff-benchmark/openff/benchmark/cli.py", line 125, in <module>
    help='Group name for assigning IDs to the molecules.')
  File "/Users/joshua/miniconda3/envs/qcsubmit/lib/python3.7/site-packages/click/decorators.py", line 192, in decorator
    _param_memo(f, OptionClass(param_decls, **option_attrs))
  File "/Users/joshua/miniconda3/envs/qcsubmit/lib/python3.7/site-packages/click/core.py", line 1763, in __init__
    raise TypeError("Options cannot have nargs < 0")
TypeError: Options cannot have nargs < 0

I think this is due to the setup of the validate CLI where we are using nargs=-1 for an option but this is only supported for the arguments. As all of the options are required for this first step I would recommend using arguments instead.

j-wags commented 3 years ago

We've pushed significant changes to master -- Go ahead and give it another shot when you have time!