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@pm-blanco pm-blanco commented Aug 30, 2025

Closes #58, with this PR we reach full effective coverage of pyMBE. The lines that show as uncovered in the coverage report are due to the two versions of espresso that we currently support and are in reality covered when the testsuite runs with the development version. This issue will be solved once we update our dependency to the newer release of Espresso.

Added

  • Case-specific methods to delete particles, residues and molecules in pyMBE: delete_particle_in_system, delete_residue_in_system, delete_molecule_in_system.

Removed

  • pmb.destroy_pmb_object has been deprecated in favor of case-specific deletion methods.
  • pmb.create_pmb_object has been deprecated in favor of case-specific creation methods.

@pm-blanco pm-blanco self-assigned this Aug 30, 2025
@pm-blanco pm-blanco added this to the pyMBE 1.0.0 milestone Aug 30, 2025
@pm-blanco pm-blanco requested a review from 1234somesh August 30, 2025 20:52
@pm-blanco pm-blanco changed the title Coverage destroy function add complete coverage and deprecated destroy pmb object Sep 5, 2025
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I like the overall structure of the new case specific delete functions instead of the destroy_pmb_objects.
The newly defined function pmb._clean_ids_in_df_row, takes only 1 row at a time to delete rows from the dataframe. This fits the current requirement. We might think about generaliing this to delete multiple rows.

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@1234somesh thank you very much for your careful review, it has been very useful. I have solved your comments, if you think that the PR is ready for merging then I think we are ready to close this PR.

@1234somesh 1234somesh closed this Sep 22, 2025
@pm-blanco pm-blanco reopened this Sep 22, 2025
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I aprrove the new changes. Using case-specific delete methods instead of destroy_pmb_object reduces confusion and give better control for the user when deleting pyMBE objects. Moreover, these methods are analogous to existing create_particles/residues/molecules methods, so it make sense to have them.

@pm-blanco pm-blanco merged commit 517b877 into pyMBE-dev:main Sep 30, 2025
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@pm-blanco pm-blanco deleted the coverage_destroy_function branch November 6, 2025 14:22
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Improve the code coverage of pyMBE

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