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Should there be an extra context cache clearing in multistatesampler.__del__? #689

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IAlibay opened this issue Apr 20, 2023 · 2 comments · May be fixed by #690
Open

Should there be an extra context cache clearing in multistatesampler.__del__? #689

IAlibay opened this issue Apr 20, 2023 · 2 comments · May be fixed by #690

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@IAlibay
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IAlibay commented Apr 20, 2023

Context: From today's OpenFE call, @mikemhenry recommended opening this just to review later.

Quite simply, should there be explit calls to clearing the context cache in __del__ for multistatesampler?

@jchodera
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Yes! We just hadn't run into this before because we don't typically run multiple MultiStateSampler calls in a row, but this may have also been the cause of other issues we had seen earlier.

cc #688

@ijpulidos
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Trying to revisit this issue. I think we definitely want to do this, but we should come up with a test case for this. Is there a script somewhere that we can use a starting point for the test? Thanks!

@ijpulidos ijpulidos linked a pull request Nov 6, 2024 that will close this issue
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3 participants