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Example script generates error when setting 'residueTemplates' in 'll' section #12

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lvotapka opened this issue Aug 28, 2020 · 0 comments

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@lvotapka
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When basing a Janus input file off the example file located at: janus/examples/sample_input.json, an error is thrown:

Traceback (most recent call last):
File "/home/lvotapka/psi4conda/bin/janus", line 11, in
load_entry_point('janus==0.1.1', 'console_scripts', 'janus')()
File "/home/lvotapka/psi4conda/lib/python3.6/site-packages/janus-0.1.1-py3.6.egg/janus/janus.py", line 21, in main
File "/home/lvotapka/psi4conda/lib/python3.6/site-packages/janus-0.1.1-py3.6.egg/janus/driver.py", line 26, in run_janus
File "/home/lvotapka/psi4conda/lib/python3.6/site-packages/janus-0.1.1-py3.6.egg/janus/initializer.py", line 106, in initialize_wrappers
File "/home/lvotapka/psi4conda/lib/python3.6/site-packages/janus-0.1.1-py3.6.egg/janus/mm_wrapper/openmm_wrapper.py", line 109, in init
TypeError: eval() arg 1 must be a string, bytes or code object

After investigating, it is found that this error is caused by the lack of quotes around the curly braces on the following line:

    "residueTemplates" : {},

So after modifying to:

    "residueTemplates" : "{}",

This seemed to resolve the problem.

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