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(fix) Make bias statistics complete for all elements #4496
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Original file line number | Diff line number | Diff line change |
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@@ -40,6 +40,18 @@ def __getitem__(self, index): | |
b_data["natoms"] = self._natoms_vec | ||
return b_data | ||
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def _build_element_to_frames(self): | ||
"""Mapping element types to frame indexes""" | ||
element_to_frames = {element: [] for element in range(self._ntypes)} | ||
for frame_idx in range(len(self)): | ||
frame_data = self._data_system.get_item_torch(frame_idx) | ||
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elements = frame_data["atype"] | ||
for element in set(elements): | ||
if len(element_to_frames[element]) < 10: | ||
element_to_frames[element].append(frame_idx) | ||
return element_to_frames | ||
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There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. Fix indentation error and consider making the max frame limit configurable. Example indentation fix: - def _build_element_to_frames(self):
- """Mapping element types to frame indexes"""
- element_to_frames = {element: [] for element in range(self._ntypes)}
+ def _build_element_to_frames(self):
+ """Mapping element types to frame indexes"""
+ element_to_frames = {element: [] for element in range(self._ntypes)}
🧰 Tools🪛 Ruff (0.8.2)44-44: SyntaxError: Expected an indented block after function definition |
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def add_data_requirement(self, data_requirement: list[DataRequirementItem]) -> None: | ||
"""Add data requirement for this data system.""" | ||
for data_item in data_requirement: | ||
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