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Relax MPCD restrictions on boxes #773

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mphoward opened this issue Sep 4, 2020 · 11 comments · Fixed by #1950
Closed

Relax MPCD restrictions on boxes #773

mphoward opened this issue Sep 4, 2020 · 11 comments · Fixed by #1950
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@mphoward
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mpcd MPCD component refactor Refactoring existing code

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@mphoward
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mphoward commented Sep 4, 2020

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MPCD currently requires that the box size be (1) orthorhombic, (2) constant, and (3) a multiple of the MPCD cell size. Only requirement (3) is strictly necessary for the algorithm to work right, so I will check over the code to see if it makes sense to support other (e.g., deformed) boxes. This is change is not necessarily breaking but may not be the behavior expected by the user, so I will look into it for v3.
@mphoward mphoward added the task Something needs to be done. label Sep 4, 2020
@mphoward mphoward self-assigned this Sep 4, 2020
@mphoward mphoward added mpcd MPCD component refactor Refactoring existing code and removed task Something needs to be done. labels Sep 4, 2020
@mphoward mphoward mentioned this issue Sep 4, 2020
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This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

@github-actions github-actions bot added the stale There has been no activity on this for some time. label Mar 22, 2022
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github-actions bot commented Apr 2, 2022

This issue has been automatically closed because it has not had recent activity.

@github-actions github-actions bot closed this as completed Apr 2, 2022
@mphoward mphoward removed the stale There has been no activity on this for some time. label Feb 2, 2024
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mphoward commented Feb 2, 2024

We will need to address this as part of our new work.

@mphoward mphoward reopened this Feb 2, 2024
@mphoward mphoward mentioned this issue Jun 12, 2024
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This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

@github-actions github-actions bot added the stale There has been no activity on this for some time. label Oct 19, 2024
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Not stale

@github-actions github-actions bot removed the stale There has been no activity on this for some time. label Oct 20, 2024
@mphoward mphoward mentioned this issue Nov 1, 2024
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@mphoward
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@joaander I am going to do my best to get this branch to a point that we can open a PR onto trunk-major by Monday. It has a bunch of changes that will potentially cause merge conflicts when you finalize 5.0, so I want to get it in as soon as I can.

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What planned changes to do you expect to conflict?

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This change will only touch MPCD code, but it touches alot of it so I think the main conflicts will come from any global search & replace incidental to other changes. And then of course, application of code formatting.

feature/mpcd-triclinic-box

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It looks like the majority of those changes are in C++ files, so the mostly likely cause of conflicts is #1938 which is already merged. The switch to ruff may cause conflicts in the .py files. I plan to switch to ruff as the last step before a 5.0 release.

I will be sure to review your PR soon after you post it.

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It looks like the majority of those changes are in C++ files

Yes, that's right—this is a big generalization of some of the underlying C++ code. Sounds like a plan, thanks!

@mphoward mphoward mentioned this issue Nov 25, 2024
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@mphoward mphoward linked a pull request Nov 25, 2024 that will close this issue
Allow triclinic boxes in MPCD #1950
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Done in #1950

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Allow triclinic boxes in MPCD glotzerlab/hoomd-blue
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