Rename and document Analysis.particle_energy()#5226
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jngrad merged 13 commits intoespressomd:pythonfrom Jan 9, 2026
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Rename and document Analysis.particle_energy()#5226jngrad merged 13 commits intoespressomd:pythonfrom
Analysis.particle_energy()#5226jngrad merged 13 commits intoespressomd:pythonfrom
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January 8, 2026 17:28
…ation Introduce Analysis.particle_non_bonded_energy() as a clearer name for the per-particle short-range non-bonded energy calculation. The existing Analysis.particle_energy() function is retained as a deprecated alias to maintain backward compatibility and now emits a DeprecationWarning. Changes included: - Added particle_non_bonded_energy() with clarified docstring - Deprecated particle_energy() and redirected it to the new function - Updated unit tests to check backward compatibility and warning emission - Updated Sphinx documentation to reflect the clarified function semantics The underlying energy computation in the core remains unchanged.
jngrad
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Jan 8, 2026
ESPResSo 5.0 will break backward compatibility with previous releases.
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Analysis.particle_energy()
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Jan 19, 2026
Fixes espressomd#5039 Description of changes: - API change: rename `Analysis.particle_energy()` to `Analysis.particle_non_bonded_energy()` to better reflect the calculated quantity (kinetic, bonded, electrostatic and magnetostatic contributions are not part of this energy) - bugfix: Thole corrections are no longer part of the energy calculated by `Analysis.particle_non_bonded_energy()` - improve documentation of the per-particle non-bonded energy analysis function and of the Thole correction Co-authored-by: Jean-Noël Grad <jgrad@icp.uni-stuttgart.de>
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Fixes #5039
Description of changes:
Analysis.particle_energy()toAnalysis.particle_non_bonded_energy()to better reflect the calculated quantity (kinetic, bonded, electrostatic and magnetostatic contributions are not part of this energy)Analysis.particle_non_bonded_energy()