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Add parser for HOOMD #52

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ptmerz opened this issue Apr 28, 2020 · 4 comments
Open

Add parser for HOOMD #52

ptmerz opened this issue Apr 28, 2020 · 4 comments
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@ptmerz
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ptmerz commented Apr 28, 2020

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@mattwthompson
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I think the interface to parsing HOOMD data will be GSD, unless for some reason it is necessary to support the very old HOOMDXML format

@schwinns schwinns self-assigned this Jan 30, 2021
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schwinns commented Jan 30, 2021

My experience with HOOMD is very limited, but I have used it. I'd like to refresh my knowledge and try to help out here! I'll start next week Mon. (2/8), but I won't be able to work very consistently on it (exams and projects in mid-Feb). I'll try to have some substantial work done by 2/19

@mrshirts
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I know that Josh Anderson was interested in this and could help. There was one additional feature that HOOMD had, which was (I think) some sort of explicit rotational tensor that could be checked for kinetic energy equipartition.

@ptmerz ptmerz added this to the Monday Feb 22 milestone Feb 15, 2021
@ptmerz ptmerz removed this from the Monday Feb 22 milestone Apr 29, 2021
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ptmerz commented Apr 29, 2021

@schwinns , did you have any success here?

I have no experience with HOOMD, but I feel that it might be easiest to have some examples on how to use the GSD Python API to populate a result object for use in physical validation. See also #147.

@ptmerz ptmerz added this to the Future milestone Nov 8, 2021
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