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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Cube files take up a lot of space #88

Closed mquevill closed 3 years ago

mquevill commented 3 years ago

When generating the .cube files, there are many files that get created, which can add up in file space. Perhaps this should be an option that the user needs to specify in the input file so that it doesn't create files that take up a huge amount of space. Each file itself isn't that large, but when thousands of files are being generated, it can definitely add up. Running a molecule with ~25 atoms generates ~3000 files that add up to 30+ GB. If someone doesn't need to use these file, they shouldn't need to be generated.

mquevill commented 3 years ago

Whoops, I see you had a very recent commit reducing the number of output files.

misterbrandonwalker commented 3 years ago

:)

On Fri, Mar 26, 2021 at 12:14 PM Michael Quevillon @.***> wrote:

Whoops, I see you had a very recent commit reducing the number of output files.

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