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Add tracking of unwrapped coordinates to MD driver #104

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Add tracking of unwrapped coordinates to MD driver #104

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0805ce2
remove fix to delete large files
shinkle-lanl Sep 16, 2024
e904108
remove superfluous print statement
shinkle-lanl Sep 19, 2024
a8e405b
Merge branch 'development' into development
shinkle-lanl Sep 19, 2024
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2 changes: 1 addition & 1 deletion hippynn/molecular_dynamics/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,6 @@
from ..graphs import Predictor
from ..layers.pairs.periodic import wrap_systems_torch


class Variable:
"""
Tracks the state of a quantity (eg. position, cell, species,
Expand Down Expand Up @@ -293,6 +292,7 @@ def pre_step(self, dt:float):
self.variable.data["unwrapped_position"] = self.variable.data["unwrapped_position"] + self.variable.data["velocity"] * dt
except KeyError:
self.variable.data["unwrapped_position"] = copy(self.variable.data["position"])

def post_step(self, dt: float, model_outputs: dict):
"""
Updates to variables performed during each step of MD simulation after HIPNN model evaluation
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