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model_devi | sort models in default&support user-defined order #610

Merged
merged 3 commits into from
Dec 8, 2021
Merged

model_devi | sort models in default&support user-defined order #610

merged 3 commits into from
Dec 8, 2021

Commits on Dec 7, 2021

  1. model_devi | sort models in default&support user-defined order 

    current behavior:
1）the list of models written in input.lammps for model_devi is created by "glob" without "sort" --> may give different (random) orders in different machine environments  --> would randomly alter the model being used to sample configurations (always use the first model written in imput.lammps)
---> could lead to unexpected performance, such as, when using together with "model_devi_activation_func" that allows four models to be nonequivalent.
2）when preparing input.lammps from iuser-provided template, the line begin with "pair_style deepmd" will be overwritten by dpgen, thus overwrites the user defined order of models ---> could lead to unexpected performance, such as, when using together with "model_devi_activation_func" that allows four models to be nonequivalent and users indeed expected a specific order of models.

changes:
1）sorted the list of models in default, thus always use graph.000.pb to sample configurations;
2）check weather user writes the full line of begin with "pair_style deepmd" (by checking the length),  if yes, leave it be; if not, overwrites with the default settings (use graph.000.pb to sample); besides, the original error trigger is retained if key words "pair_style deepmd" are not provided in the template.
    @Vibsteamer
    Vibsteamer committed Dec 7, 2021
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  2. adjust space/tab

    @Vibsteamer
    Vibsteamer committed Dec 7, 2021
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  3. adjust annotation

    @Vibsteamer
    Vibsteamer committed Dec 7, 2021
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