Traceback (most recent call last):
File "/lustre/project/xlzhang/jingyi/chemsmart/test_pka/gaussian/./chemsmart_run_9a.py", line 11, in
run_job()
File "/lustre/project/xlzhang/jingyi/chemsmart/test_pka/gaussian/./chemsmart_run_9a.py", line 8, in run_job
run(['--server', 'cu_dev', '--no-fake', '--no-delete-scratch', '--no-debug', '--stream', 'gaussian', '--project', 'pka_thf', '--filename', '9a.xyz', '--no-forces', '--no-remove-solvent', '--charge', '0', '--multiplicity', '1', 'pka', '--scheme', 'direct', '--skip-completed', '--delta-g-proton', '-265.9', '--cutoff-enthalpy', '100.0', '--temperature', '298.15', '--pressure', '1.0', '--concentration', '1.0', '--proton-index', '8', 'submit', '--skip-completed'])
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1161, in call
return self.main(*args, **kwargs)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1082, in main
rv = self.invoke(ctx)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/users/s1155246976/programs/chemsmart/chemsmart/utils/cli.py", line 109, in invoke
return super().invoke(ctx)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/users/s1155246976/programs/chemsmart/chemsmart/utils/cli.py", line 109, in invoke
return super().invoke(ctx)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/users/s1155246976/programs/chemsmart/chemsmart/utils/cli.py", line 134, in invoke
return super().invoke(ctx)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1443, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 788, in invoke
return __callback(*args, **kwargs)
File "/users/s1155246976/programs/chemsmart/chemsmart/cli/job.py", line 32, in wrapper_common_options
return f(*args, **kwargs)
File "/project/xlzhang/shared/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/decorators.py", line 33, in new_func
return f(get_current_context(), *args, **kwargs)
File "/users/s1155246976/programs/chemsmart/chemsmart/cli/gaussian/pka.py", line 208, in submit
proton_index, pka_molecules = PKaCDXFile.resolve_proton_index(
TypeError: PKaCDXFile.resolve_proton_index() missing 1 required positional argument: 'color_code'