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Add GRO writer #48

Merged
merged 17 commits into from
Feb 25, 2019
Merged

Add GRO writer #48

merged 17 commits into from
Feb 25, 2019

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mattwthompson
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@mattwthompson mattwthompson commented Feb 21, 2019

Will require at least #40 and #49

@mattwthompson mattwthompson added enhancement New feature or request WIP work in progress - do not merge labels Feb 21, 2019
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Small changes and comments

@mattwthompson mattwthompson added ready for review and removed WIP work in progress - do not merge labels Feb 24, 2019
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Given that the gro writer will be an ongoing work in progress for a long time, do we want to throw warnings about the limited res_id, res_name, box functionality?

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image

At a very basic level, writing out box vectors for non-90/90/90 systems appears to be working (just looking at the output file from the unit test)

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Looks like a good milestone for a gro writer

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@justinGilmer just want to you look over how I'm handling the vectors, with the understanding it will be properly fixed later. Feel free to merge if it looks good to you.

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Looking great! Just a few nits and questions.

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added unit vector and scaled vector support with better names under #58.

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All tests passing for me, and the result is the same as above. Can you pull this locally, run tests, and if everything's good, merge? @justinGilmer

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will do!

@justinGilmer justinGilmer merged commit 7377418 into master Feb 25, 2019
@mattwthompson mattwthompson deleted the write_gro branch February 28, 2020 21:53
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3 participants