add coverage for lib.handy_functions
#118
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jngrad
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Mar 11, 2025
1234somesh
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May 21, 2025
* add unit testing for setup_langevin_dynamics, improve docs * add full ci testing to handy_functions * fix indentation * update CHANGELOG * change the level of state logs to debug
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Partially solves #58
Changed
lib.handy_functions.setup_langevin_dynamicsnow takesseedas input argument instead thanSEEDfor coherence with the rest of the library.Added
lib.handy_functionslib.handy_functionslogginginlib.handy_functionsto handle output and error logs. (Starts working on Improve exception handling #115 )lib.handy_functions.relax_espresso_systemFixed
lib.handy_functionsRemoved
lib.handy_functions.minimize_espresso_system_energybecause its name was confusing (it was not only minimizing the system energy) and was changing the parameters of the integrator under the hood.verbose