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thermo analysis tools #131

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wants to merge 11 commits into from
Closed

thermo analysis tools #131

wants to merge 11 commits into from

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SamCox822
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@SamCox822 SamCox822 marked this pull request as ready for review June 29, 2024 08:44
Jgmedina95
Jgmedina95 reviewed Jun 29, 2024
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yeah, my comments are above. Other than that, it seems fine!
I notice you never really explicitly mention the arguments for the tools. In my tools, the args_schema do that implicitly, but I wonder if you consider it not necessary here too.

Jgmedina95
Jgmedina95 reviewed Jun 29, 2024
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mdagent/tools/base_tools/analysis_tools/thermo_tools.py

def __init__(self, path_registry: PathRegistry | None = None):
super().__init__()
if path_registry is not None:
self.path_registry = path_registry
self.get_charges = GetTrajCharges()
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is this one needed?

Jgmedina95
Jgmedina95 approved these changes Jun 29, 2024
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Code wise, looks good to me. I didn't ran the tools by myself though. So just make sure that usual bugs are covered: (files saved with same name, or plots /filesnot closed, or saved to the registry)

@SamCox822
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Closing this PR for now, as I'm not sure how useful these tools actually are. We can add pieces back later if needed.

@SamCox822 SamCox822 closed this Aug 6, 2024
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@Jgmedina95 Jgmedina95 Jgmedina95 approved these changes

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@SamCox822 @Jgmedina95