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Add Histrograms for Energy/Force Uncertainty #157

Merged
merged 10 commits into from
Jul 31, 2023
Merged

Add Histrograms for Energy/Force Uncertainty #157

merged 10 commits into from
Jul 31, 2023

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PythonFZ
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@PythonFZ PythonFZ commented Jul 25, 2023 •
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  • allow to set the x / y limits
  • tests
  • metrics for all histograms?

merge after #160

@PythonFZ PythonFZ linked an issue Jul 25, 2023 that may be closed by this pull request
ForceUncertaintyHistrogram #156
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@PythonFZ PythonFZ requested a review from M-R-Schaefer July 25, 2023 06:26
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M-R-Schaefer reviewed Jul 27, 2023
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Would a stress uncertainty Histogramm be useful as well?

@PythonFZ PythonFZ mentioned this pull request Jul 27, 2023
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Would a stress uncertainty Histogramm be useful as well?

Moved to issue.

@PythonFZ PythonFZ requested a review from M-R-Schaefer July 27, 2023 15:04
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M-R-Schaefer approved these changes Jul 27, 2023
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Looks good!

ipsuite/analysis/bin_property.py
@@ -39,6 +43,14 @@ def get_labels(self):
def get_hist(self):
"""Create a pandas dataframe from the given data."""
labels = self.get_labels()

self.metrics = {
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Great addition!

@PythonFZ PythonFZ merged commit 15ca69f into main Jul 31, 2023
@PythonFZ PythonFZ deleted the 156-forceuncertaintyhistrogram branch July 31, 2023 17:30
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@M-R-Schaefer M-R-Schaefer M-R-Schaefer approved these changes

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ForceUncertaintyHistrogram
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