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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Add molecules toff #95

Closed mpougin closed 1 year ago

mpougin commented 3 years ago

example PR as discussed with @ltalirz

ltalirz commented 3 years ago

Just to clarify, you run this script and you get

2021-10-20 08:22:52 [52229 | REPORT]: [159960|SimAnnealingWorkChain|on_except]: Traceback (most recent call last):
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/plugins/entry_point.py", line 136, in parse_entry_point_string
    group, name = entry_point_string.split(ENTRY_POINT_STRING_SEPARATOR)
ValueError: not enough values to unpack (expected 2, got 1)

 ...

  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/plugins/entry_point.py", line 138, in parse_entry_point_string
    raise ValueError('invalid entry_point_string format')
ValueError: invalid entry_point_string format
...
During handling of the above exception, another exception occurred:
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/node.py", line 1275, in <genexpr>
    return (node for node in nodes_identical if node.is_valid_cache)
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/process/process.py", line 486, in is_valid_cache
    process_class = self.process_class
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/process/process.py", line 129, in process_class
    process_class = getattr(module, class_name)
AttributeError: module 'aiida_lsmo.workchains.sim_annealing' has no attribute 'get_valid_dict'

correct?

ltalirz commented 3 years ago

Just reading your codebase I am not able to identify any obvious issues. I will look into it.

mpougin commented 3 years ago

Just to clarify, you run this script and you get

2021-10-20 08:22:52 [52229 | REPORT]: [159960|SimAnnealingWorkChain|on_except]: Traceback (most recent call last):
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/plugins/entry_point.py", line 136, in parse_entry_point_string
    group, name = entry_point_string.split(ENTRY_POINT_STRING_SEPARATOR)
ValueError: not enough values to unpack (expected 2, got 1)

 ...

  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/plugins/entry_point.py", line 138, in parse_entry_point_string
    raise ValueError('invalid entry_point_string format')
ValueError: invalid entry_point_string format
...
During handling of the above exception, another exception occurred:
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/node.py", line 1275, in <genexpr>
    return (node for node in nodes_identical if node.is_valid_cache)
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/process/process.py", line 486, in is_valid_cache
    process_class = self.process_class
  File "/home/miriam/anaconda3/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/process/process.py", line 129, in process_class
    process_class = getattr(module, class_name)
AttributeError: module 'aiida_lsmo.workchains.sim_annealing' has no attribute 'get_valid_dict'

correct?

yes, but only if I try to run it for DMA and a randomtranslation probability specified using my usual submission script (see attached). It was working like this on Monday, now, I receive the error after changing the DMA definition and changing it back to the original previously working version again. The script works fine for CO2 and the additional move (comments in my script). The example in the examples-folder works fine with DMA and the added move.