error in configset

[jungsdao]

I'm getting an error which I haven't seen before, so probably something has gone bad during recent updates in configset. Remote job has been successful, but it is not transferred as expected.

134 Traceback (most recent call last):
135   File "*******l/production_md.py", line 235, in <module>
136     run_md(initial_structures, outfile, mace_file, cluster="cobra2", **md_params)
137   File "/home/hjung/Calculation/4_Free_energy_calculation/umbrella_sampling_wfl/production_md.py", line 162, in run_md
138     sample_md(in_config, out_config, calculator=calculator,
139   File "/home/hjung/miniforge3/envs/mace_env/lib/python3.11/site-packages/wfl/generate/md/__init__.py", line 267, in md
140     return autoparallelize(_sample_autopara_wrappable, *args,
141            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
142   File "/home/hjung/miniforge3/envs/mace_env/lib/python3.11/site-packages/wfl/autoparallelize/base.py", line 174, in autoparallelize
143     return _autoparallelize_ll(autopara_info, inputs, outputs, func, *args, **kwargs)
144            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
145   File "/home/hjung/miniforge3/envs/mace_env/lib/python3.11/site-packages/wfl/autoparallelize/base.py", line 228, in _autoparallelize_ll
146     out = do_remotely(autopara_info, iterable, outputspec, op, rng=rng_op, args=args, kwargs=kwargs,
147           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
148   File "/home/hjung/miniforge3/envs/mace_env/lib/python3.11/site-packages/wfl/autoparallelize/remote.py", line 160, in do_remotely
149     for at in ats_out.groups():
150   File "/home/hjung/miniforge3/envs/mace_env/lib/python3.11/site-packages/wfl/configset.py", line 340, in groups
151     yield ConfigSet(item, _enclosing_loc=self._enclosing_loc + ConfigSet._loc_sep + str(item_i))
152                                          ^^^^^^^^^^^^^^^^^^^
153 AttributeError: 'ConfigSet' object has no attribute '_enclosing_loc'

[bernstei]

Yes, that's something I added recently. Any chance you have the local and remote versions of wfl not both updated to the latest?

[jungsdao]

I have checked again and actually it doesn't give error after making sure that versions are consistent. I'll close the issue.