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improve: ase try to get virials from different sources #660

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improve: ase try to get virials from different sources #660

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aa8d22e
improve: ase try to get virials from different sources
link89 May 17, 2024
42e31bf
ase plugin: add doc for virial sources
link89 May 19, 2024
2867039
ase plugin: add doc for virial sources
link89 May 19, 2024
451bd0d
ase plugin: add doc for virial sources
link89 May 19, 2024
774fb7d
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 19, 2024
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20 changes: 14 additions & 6 deletions dpdata/plugins/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -93,13 +93,21 @@
"energies": np.array([energies]),
"forces": np.array([forces]),
}
try:
stress = atoms.get_stress(False)
except PropertyNotImplementedError:
pass
else:
virials = np.array([-atoms.get_volume() * stress])

# try to get virials from different sources
virials = atoms.info.get("virial")
if virials is None:
virials = atoms.info.get("virials")
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It's unclear why it has two different keys.

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It's a fallback strategy as users may use either virial or virials.

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Documentation is necessary if users are expected to do something

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I try to search in the code base but find no place to add comment for this.

I don't think we need add extra documents for this as dpdata is supposed to be able to find virial for user automatically. My patch doesn't introduce any compatibility issue, it just make the ase plugin more robust to find virial.

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It finds data from non-standard keys, which needs documentation to avoid unexpected behaviors.

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I just add a comment in docstring.

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It's not rendered correctly.
image

if virials is None:
try:
stress = atoms.get_stress(False)
except PropertyNotImplementedError:
pass

Check warning on line 105 in dpdata/plugins/ase.py

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dpdata/plugins/ase.py#L104-L105 

Added lines #L104 - L105 were not covered by tests
Comment on lines +109 to +110
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Handle PropertyNotImplementedError more gracefully to inform the user.

-            except PropertyNotImplementedError:
-                pass
+            except PropertyNotImplementedError as e:
+                logging.warning(f"Failed to compute stress due to: {str(e)}")
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‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.

Suggested change
except PropertyNotImplementedError:
pass
except PropertyNotImplementedError as e:
logging.warning(f"Failed to compute stress due to: {str(e)}")

else:
virials = np.array([-atoms.get_volume() * stress])
if virials is not None:
Comment on lines +102 to +113
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Consider handling the PropertyNotImplementedError for stress calculation more gracefully.

The current implementation passes silently if PropertyNotImplementedError is raised when trying to get stress (lines 104-105). This could lead to virials being None without any indication of why, which might confuse users. Consider logging a warning or providing a fallback mechanism.

-            except PropertyNotImplementedError:
-                pass
+            except PropertyNotImplementedError as e:
+                logging.warning(f"Failed to compute stress due to: {str(e)}")
Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.

Suggested change
# try to get virials from different sources
virials = atoms.info.get("virial")
if virials is None:
virials = atoms.info.get("virials")
if virials is None:
try:
stress = atoms.get_stress(False)
except PropertyNotImplementedError:
pass
else:
virials = np.array([-atoms.get_volume() * stress])
if virials is not None:
# try to get virials from different sources
virials = atoms.info.get("virial")
if virials is None:
virials = atoms.info.get("virials")
if virials is None:
try:
stress = atoms.get_stress(False)
except PropertyNotImplementedError as e:
logging.warning(f"Failed to compute stress due to: {str(e)}")
else:
virials = np.array([-atoms.get_volume() * stress])
if virials is not None:

info_dict["virials"] = virials

return info_dict

def from_multi_systems(
Expand Down