License checking

[peonor]

I've had cases now where licenses have been available, but the license checking in the Q2MM code itself fails for various reasons. I'd like a modification so that only proof of licenses unavailable will break here; on checking failure, let the code continue and keep your fingers crossed.

[ericchansen]

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.

[peonor]

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, I’d say let it run.

From: Eric Hansen [mailto:notifications@github.com]
Sent: den 7 juni 2016 17:13
To: ericchansen/q2mm q2mm@noreply.github.com
Cc: Norrby, Per-Ola Per-Ola.Norrby@astrazeneca.com; Author author@noreply.github.com
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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[ericchansen]

Oh, good thinking. Maybe the simplest way to deal with this would be to delete .q2mm. files before attempting a new MacroModel calculation.

[peonor]

Yes. It's not thinking, it's remembering (I've done sooo many mistakes in this field...)