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ability to -dryrun a calculation and get the output #1

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tfgg opened this issue Mar 4, 2014 · 1 comment
Open

ability to -dryrun a calculation and get the output #1

tfgg opened this issue Mar 4, 2014 · 1 comment

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@tfgg
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tfgg commented Mar 4, 2014

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@tfgg
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tfgg commented Mar 4, 2014

What will this look like? Seed files must be generated in directory anyway. Also, serial might not work if, e.g., you're trying to get parallelization dependent properties such as memory.

Should it be an actual function that calls castep from inside python, or just an option when making the submission script?

tfgg added a commit that referenced this issue Apr 10, 2014
@tfgg
Merge pull request #1 from tfgg/master
362b904 
remove units file
tfgg added a commit that referenced this issue Apr 10, 2014
@tfgg
Merge pull request #4 from ccp9-community/master
12c6711 
Merge pull request #1 from tfgg/master
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