Some lambda schedules fail validation when num_windows < 5
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maxentile commented
Migrating from this thread: #712 (comment)
Problem:
validate_lambda_schedule
fails assertion that endpoints exactly == 0.0 or 1.0, for some lambda schedules generated with num_windows < 5 .
Extent:
Locally it looks like this is a problem with the methods that use linspace
and concatenate
:
- construct_absolute_lambda_schedule_solvent
- construct_absolute_lambda_schedule_complex
- construct_relative_lambda_schedule
but not with the method that uses interp
- construct_pre_optimized_absolute_lambda_schedule_solvent