fixed name of PT simulation script#46
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jacopoventurin merged 1 commit intomainfrom Apr 8, 2026
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kbno
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Pull request overview
This PR fixes the Python entry point for the PT (parallel tempering) NVT Langevin simulation CLI so that the installed script resolves to an existing module, avoiding ModuleNotFoundError at runtime.
Changes:
- Update
mlcg-nvt_pt_langevinconsole script target tomlcg.scripts.mlcg_nvt_pt_langevin:maininpyproject.toml.
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jacopoventurin
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Apr 8, 2026
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Thank you so much @kbno!
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PR Checklist
Describe your changes here:
The name of the PT simulation file was changed in pyproject.toml.
Indeed, launching PT simulations via
mlcg-nvt_pt_langevinwas resulting in the errorModuleNotFoundError: No module named 'mlcg.scripts.mlcg_pt_nvt_langevin'