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Adding recipes and logger module#105

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andrewtarzia merged 42 commits into
GMPavanLab:mainfrom
matteobecchi:trj_docs
Jul 18, 2025
Merged

Adding recipes and logger module#105
andrewtarzia merged 42 commits into
GMPavanLab:mainfrom
matteobecchi:trj_docs

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@matteobecchi

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Requested Reviewers: @andrewtarzia

Recipes:

  • How to compute descriptors directly from Trj
  • How to compute descriptors using dimensionality reduction
  • How to perform information gain analysis for clustering a dataset

dynsight.logs: it creates an instance of the Logger class, that is then used throughout the user's script allowing at the end to save a log.txt file.

@matteobecchi

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Added deeptime dependency, it's necessary for TICA, it was not tested before but now it's in the docs and thus necessary.

@andrewtarzia andrewtarzia left a comment

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This is great. Focussing on the logger in this review. Love it though

Comment thread README.rst
Comment thread src/dynsight/_internal/trajectory/insight.py Outdated
Comment thread src/dynsight/_internal/utilities/utilities.py Outdated
Comment thread tests/trajectory/test_trj.py
@matteobecchi
matteobecchi marked this pull request as ready for review July 9, 2025 09:56
@matteobecchi matteobecchi self-assigned this Jul 9, 2025
@matteobecchi matteobecchi added the documentation Improvements or additions to documentation label Jul 9, 2025

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Some minor things, @matteobecchi, otherwise great work!

Comment thread docs/source/descr_from_trj.rst
Comment thread docs/source/descr_from_trj.rst Outdated
Comment thread docs/source/soap_dim_red.rst Outdated
Comment thread docs/source/soap_dim_red.rst Outdated
Comment thread docs/source/index.rst
Comment thread docs/source/example_info_gain.rst Outdated
Comment thread docs/source/index.rst Outdated
Comment thread docs/source/trajectory.rst Outdated
Comment thread docs/source/trajectory.rst
Comment thread docs/source/trajectory.rst Outdated
@matteobecchi

matteobecchi commented Jul 17, 2025

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@andrewtarzia installation is failing on remote with python 3.13 and I can't understand why.

Everything works on my local machine, and I only made "esthetic" changes in the docs.

It says "Failed to build dscribe"

@andrewtarzia
andrewtarzia merged commit f0e3f9e into GMPavanLab:main Jul 18, 2025
16 of 31 checks passed
@matteobecchi
matteobecchi deleted the trj_docs branch July 18, 2025 08:36
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3 participants