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TMMC implemenation#79

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hdsassnick wants to merge 2 commits intolipelopesoliveira:mainfrom
hdsassnick:Enh/core_tmmc_implementation
Open

TMMC implemenation#79
hdsassnick wants to merge 2 commits intolipelopesoliveira:mainfrom
hdsassnick:Enh/core_tmmc_implementation

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@hdsassnick hdsassnick commented Feb 13, 2026

Pull Request

Description 📝

Core implemenation of the TMMC class allowing to run transition matrix Monte Carlo insertion/deletion moves on-top of a GCMC or MD simulation.

Changes Proposed 🔧

  • Fixed unit for pressure in the MD print output.
  • Added n_adsorbates to the set_adsorbate function.
  • Allow list as input for vdw_radii by converting it internally to np.array.

Related Issues 📎

Fixes # <issue_number>
Closes # <issue_number>

Before submitting 📌

  • I've read and followed all steps in the Making a pull request
    section of the CONTRIBUTING docs.
  • I've updated or added any relevant docstrings following the syntax described in the
    Writing docstrings section of the CONTRIBUTING docs.
  • If this PR fixes a bug, I've added a test that will fail without my fix.
  • If this PR adds a new feature, I've added tests that sufficiently cover my new functionality.

Testing Instructions 🧪

Additional Notes 💬

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