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ASE backend: avoid duplicate sampling updates within a single MD timestep #376

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ASE backend: avoid duplicate sampling updates within a single MD timestep #376

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29 changes: 18 additions & 11 deletions pysages/backends/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,7 @@ def __init__(self, context, method_bundle, callback: Callable):
self.callback = callback
self.snapshot = initial_snapshot
self.state = initialize()
self._last_update_timestep = -1
self.update = method_update

sig = signature(atoms.calc.calculate).parameters
Expand All @@ -67,23 +68,29 @@ def __getattr__(self, name):
def biased_forces(self):
return view(copy(self._biased_forces, ToCPU()))

def calculate(self, atoms=None, **kwargs):
properties = kwargs.get("properties", self._default_properties)
system_changes = kwargs.get("system_changes", self._default_changes)
def calculate(self, atoms=None, properties=None, system_changes=None):
properties = self._default_properties if properties is None else properties
system_changes = (
self._default_changes if system_changes is None else system_changes
)
self._calculator.calculate(atoms, properties, system_changes)

def get_forces(self, atoms=None):
def get_forces(self, atoms=None): # type: ignore[override]
forces = self._get_forces(atoms)
self.snapshot = take_snapshot(self._context, forces)
self.state = self.update(self.snapshot, self.state)
new_forces = self.snapshot.forces
timestep = self._context.get_number_of_steps()

if timestep != self._last_update_timestep:
self.snapshot = take_snapshot(self._context, forces)
self.state = self.update(self.snapshot, self.state)
self._last_update_timestep = timestep
if self.callback:
self.callback(self.snapshot, self.state, timestep)

new_forces = forces
if self.state.bias is not None:
new_forces += self.state.bias
if self.callback:
timestep = self._context.get_number_of_steps()
self.callback(self.snapshot, self.state, timestep)
self._biased_forces = new_forces
return self.biased_forces
return self.biased_forces # type: ignore[return-value]

def restore(self, prev_snapshot):
atoms = self.atoms
Expand Down