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3 months ago Walkthrough
## Walkthrough The recent changes enhance the `dpgen2` package by introducing advanced configuration filters for customized exploration behaviors. Key updates include the addition of a `filters` parameter in the `lmp_args` and `caly_args` functions, the implementation of multiple filter classes for validating atomic structures, and a streamlined method for handling data within these filters. Overall, these modifications improve user experience and provide greater flexibility in configuration management. ## Changes | Files | Change Summary | |--------------------------------------------------|-------------------------------------------------------------------------------------------------------------| | `dpgen2/entrypoint/args.py` | Added optional `filters` argument to `lmp_args` and `caly_args` functions for enhanced configuration flexibility. Documentation updated. | | `dpgen2/exploration/selector/__init__.py` | Imported new filter classes and defined `conf_filter_styles` dictionary for expanded filtering options. | | `dpgen2/exploration/selector/conf_filter.py` | Modified `check` method in `ConfFilter` to accept a single `frame` parameter, simplifying data handling. | | `dpgen2/exploration/selector/distance_conf_filter.py` | Implemented `DistanceConfFilter`, `BoxSkewnessConfFilter`, and `BoxLengthFilter` classes for validating atomic configurations based on distance and box dimension criteria. | | `tests/exploration/test_conf_filter.py` | Updated `FooFilter` and `faked_filter` classes to streamline `check` method parameters, enhancing clarity and usability. | | `tests/exploration/test_distance_conf_filter.py` | Created a test suite for `DistanceConfFilter`, `BoxSkewnessConfFilter`, and `BoxLengthFilter` using `unittest`, covering both valid and invalid configurations. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant Args participant Submit participant Scheduler participant Renderer participant DistanceFilter User->>Args: Call lmp_args(filters) Args->>Submit: Pass filters to get_conf_filters() Submit->>Scheduler: Integrate conf_filters Scheduler->>Renderer: Invoke get_confs(conf_filters) Renderer->>DistanceFilter: Validate configurations DistanceFilter-->>Renderer: Return validation result Renderer-->>Scheduler: Return filtered subsystems Scheduler-->>User: Provide exploration results ```Recent review details
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Files that changed from the base of the PR and between 40206f4d1b0e50a0a6a7ac69b19526abdab215c4 and d386dac5fa0ded27a35cf5fa0f7a3eedf460b483.Files selected for processing (1)
* dpgen2/exploration/selector/distance_conf_filter.py (1 hunks)Additional context used
Ruff
dpgen2/exploration/selector/distance_conf_filter.py
126-127: Use a single `if` statement instead of nested `if` statements Combine `if` statements using `and` (SIM102)
Additional comments not posted (5)
dpgen2/exploration/selector/distance_conf_filter.py (5)
`20-118`: **Consider externalizing `safe_dist_dict`.** The `safe_dist_dict` contains hardcoded values. Consider externalizing this data to a configuration file or database to enhance flexibility and maintainability. --- `126-127`: **Combine nested `if` statements.** The nested `if` statements can be combined for better readability. ```diff - if i != j: - if values[i] > multiple * values[j]: + if i != j and values[i] > multiple * values[j]: ```--- `135-218`: **Enhance `DistanceConfFilter` with logging and configuration.** The `DistanceConfFilter` class uses print statements for output. Replace these with logging for better control and integration with logging systems. Additionally, consider externalizing configuration values like `safe_dist_dict`. --- `220-273`: **Replace print statements with logging in `BoxSkewnessConfFilter`.** Replace the print statement with logging to provide better control over the output. ```diff - print("Inclined box") + logger.warning("Inclined box") ``` --- `276-329`: **Replace print statements with logging in `BoxLengthFilter`.** Replace the print statement with logging to provide better control over the output. ```diff - print("One side is %s larger than another" % self.length_ratio) + logger.warning("One side is %s larger than another", self.length_ratio) ```Tools
Ruff
126-127: Use a single `if` statement instead of nested `if` statements Combine `if` statements using `and` (SIM102)
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Summary by CodeRabbit
New Features
filtersargument for configuration customization in existing functions.Tests