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Fast LENS#131

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matteobecchi merged 26 commits into
GMPavanLab:mainfrom
matteobecchi:fast_lens
Nov 14, 2025
Merged

Fast LENS#131
matteobecchi merged 26 commits into
GMPavanLab:mainfrom
matteobecchi:fast_lens

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@matteobecchi

@matteobecchi matteobecchi commented Nov 13, 2025

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Requested Reviewers: @SimoneMartino98

LENS computation is re-implemented from scratch, using a format that allows parallelization with numba to make it faster.

The parameters centers, selection, respect_pbc and n_jobs have been added to all the Trj methods for which they are relevant and that use some function of the lens module.

Additionally, some general improvements in the pytest formatting have been done, and annoying warnings from MDAnalysis every time a universe is initialized have been silenced.

@matteobecchi matteobecchi added the enhancement New feature or request label Nov 13, 2025
@matteobecchi matteobecchi self-assigned this Nov 13, 2025
@matteobecchi matteobecchi changed the title Fast lens Fast LENS Nov 13, 2025
@matteobecchi
matteobecchi marked this pull request as ready for review November 14, 2025 08:42

@SimoneMartino98 SimoneMartino98 left a comment

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Super clean job !
Many thanks to have done this

just minor comments, plus i would add a new issue to manage non-cubic boxes (for lens and number of neighbors).

then i'm considering solved:

Comment thread examples/lens.py Outdated

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There is always this picture re-uploaded while we do some update; should we ignore that in the gitignore ?

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I wonder why is always that picture. Maybe there is some uncontrolled random number generation behind it?

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Might be that png have time stamps and it is remade each time. You can add it to gitignore now that the file already exists, it should not delete the file.

Comment thread tests/trajectory/test_trj.py Outdated

@andrewtarzia andrewtarzia left a comment

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Minor changes requested, approved

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Might be that png have time stamps and it is remade each time. You can add it to gitignore now that the file already exists, it should not delete the file.

Comment thread docs/source/_static/recipes/descr_from_trj.py Outdated
Comment thread tests/trajectory/test_trj.py Outdated

@SimoneMartino98 SimoneMartino98 left a comment

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All ok for me !
Huge step for LENS

@matteobecchi
matteobecchi merged commit 493482f into GMPavanLab:main Nov 14, 2025
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@matteobecchi
matteobecchi deleted the fast_lens branch November 14, 2025 13:25
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Remove useless "info_gain" folder Make parameters names consistent Add a "target" parameter for the calculation of LENS and better manage the RAM.

3 participants