Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

PhaseAnalyzer del causing error. #633

Open
richardjgowers opened this issue Nov 25, 2022 · 0 comments · May be fixed by #634
Open

PhaseAnalyzer del causing error. #633

richardjgowers opened this issue Nov 25, 2022 · 0 comments · May be fixed by #634

Comments

@richardjgowers
Copy link
Contributor

The delete operator on PhaseAnalyzer seems to be tripping up. PR to follow

typical traceback below

OSError: /tmp/tmpyggicnli/c8c410b8-040b-480a-b0c8-8ff0ca0207f6/complex_rbfe.nc does not exist
DEBUG:mpiplus.mpiplus:Single node: executing <bound method MultiStateReporter.close of <openmmtools.multistate.multistatereporter.MultiStateReporter object at 0x7fbd785fcac0>>
Exception ignored in: <function PhaseAnalyzer.__del__ at 0x7fbdc6454f70>
Traceback (most recent call last):
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 581, in __del__
    self.clear()
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 1227, in clear
    super().clear()
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 597, in clear
    self._invalidate_cache_values('reporter')
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 780, in _invalidate_cache_values
    self._invalidate_cache_values(k)
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 780, in _invalidate_cache_values
    self._invalidate_cache_values(k)
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 780, in _invalidate_cache_values
    self._invalidate_cache_values(k)
  [Previous line repeated 1 more time]
  File "/home/richard/miniconda3/envs/openfe/lib/python3.9/site-packages/openmmtools/multistate/multistateanalyzer.py", line 777, in _invalidate_cache_values
    self._computed_observables[observable] = None
AttributeError: 'MultiStateSamplerAnalyzer' object has no attribute '_computed_observables'
richardjgowers added a commit to OpenFreeEnergy/openmmtools that referenced this issue Nov 25, 2022
@richardjgowers
remove del operator on PhaseAnalyzer
6077f5e 
fixes choderalab#633

it doesn't do anything except delete attributes, so isn't necessary
@richardjgowers richardjgowers linked a pull request Nov 25, 2022 that will close this issue
Open
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

remove del operator on PhaseAnalyzer OpenFreeEnergy/openmmtools
1 participant
@richardjgowers