Comments (4)
Do you want something like this? If the regex fails, go for it anyway. This may lead to data misalignment because MacroModel doesn't always return a nonzero exit status when it fails to complete a job, but I suppose it would fail either way.
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The only thing that would worry me in this case is if there is an old log file from a previous iteration around, that got used instead of the one that should have been created. As long as the data misalignment is guaranteed to cause a crash, not erroneous data, Iād say let it run.
From: Eric Hansen [mailto:[email protected]]
Sent: den 7 juni 2016 17:13
To: ericchansen/q2mm [email protected]
Cc: Norrby, Per-Ola [email protected]; Author [email protected]
Subject: Re: [ericchansen/q2mm] License checking (#24)
Do you want something like this? If the regex fails, go for it anyway. This may lead to data misalignment because MacroModel doesn't always return a nonzero exit status when it fails to complete a job, but I suppose it would fail either way.
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Oh, good thinking. Maybe the simplest way to deal with this would be to delete .q2mm. files before attempting a new MacroModel calculation.
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Yes. It's not thinking, it's remembering (I've done sooo many mistakes in this field...)
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Related Issues (20)
- Problem with Hessian options
- Grabbing Eigenvalues HOT 1
- Force Constant Calculation HOT 1
- Exit status 3 from MacroModel HOT 5
- Input for compare.py and loop.py HOT 4
- Setup esp HOT 1
- Strange error reading Gaussian frequencies HOT 7
- Multiple Processing HOT 5
- Informative ValueError HOT 6
- Simplex HOT 25
- Dangerous torsion-test HOT 4
- SVD HOT 12
- Hessian inversion HOT 18
- Mass weight Gaussian energy derivative datatypes HOT 3
- loop error HOT 2
- The loop is broken HOT 2
- New method to read Jaguar eigenvalues HOT 1
- true/false properties in .mae file not working HOT 4
- RCA4 and TORC bond attributes not changing after merge HOT 1
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