Add cmap option to doper plots
#285
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Sequence Diagram(s)sequenceDiagram
participant User
participant Doper
participant get_dopants
participant plot_dopants
User->>Doper: call get_dopants(get_selectivity, group_by_charge)
Doper->>get_dopants: retrieve dopants
get_dopants-->>Doper: return nested dict by type and charge
Doper-->>User: return dopants
User->>Doper: call plot_dopants(cmap)
Doper->>plot_dopants: generate heatmap with cmap
plot_dopants-->>Doper: return visualisation
Doper-->>User: return heatmap
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Codecov ReportAll modified and coverable lines are covered by tests ✅
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## develop #285 +/- ##
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Coverage 74.65% 74.65%
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Files 24 24
Lines 2099 2099
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Actionable comments posted: 0
Outside diff range, codebase verification and nitpick comments (3)
smact/dopant_prediction/doper.py (3)
163-167: Document the new parameters.The new parameters
get_selectivityandgroup_by_chargeneed to be documented in the method's docstring.+ Args: + num_dopants (int): The number of suggestions to return for n- and p-type dopants. + get_selectivity (bool): Whether to calculate the selectivity of the dopants. + group_by_charge (bool): Whether to group the dopants by charge.
168-170: Document the return value.The return value format needs to be documented in the method's docstring.
+ Returns: + dict: Dopant suggestions, given as a dictionary with keys + "n_type_cation", "p_type_cation", "n_type_anion", "p_type_anion".
379-379: Add parameter to docstring.The new
cmapparameter should be included in the docstring.+ Args: + cmap (str): The colormap to use for the heatmap.
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- smact/dopant_prediction/doper.py (3 hunks)
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smact/dopant_prediction/doper.py (1)
405-405: LGTM!The addition of the
cmapparameter looks good and enhances the functionality.
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Actionable comments posted: 0
Outside diff range, codebase verification and nitpick comments (1)
smact/dopant_prediction/doper.py (1)
Ensure proper documentation of new parameters.
The
cmapparameter in theplot_dopantsmethod is not documented in the docstring. Please update the docstring to include a description of this new parameter.
- File:
smact/dopant_prediction/doper.py- Line:
373-379Analysis chain
Line range hint
376-384:
Ensure proper documentation of new parameters.The
plot_dopantsmethod has a new parametercmap. Ensure this parameter is well-documented in the docstring.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify the documentation of the new `cmap` parameter in the `plot_dopants` method. # Test: Search for the `cmap` parameter in the docstring. Expect: Parameter is documented. rg --type python -A 5 $'def plot_dopants' | grep 'cmap'Length of output: 85
Script:
#!/bin/bash # Description: Verify the documentation of the new `cmap` parameter in the `plot_dopants` method. # Test: Search for the `cmap` parameter in the docstring. Expect: Parameter is documented. rg --lang py -A 5 $'def plot_dopants' | grep 'cmap'Length of output: 459
Script:
#!/bin/bash # Description: Verify the documentation of the new `cmap` parameter in the `plot_dopants` method. # Test: Search for the `cmap` parameter in the docstring. Expect: Parameter is documented. rg --type py -A 5 $'def plot_dopants' | grep 'cmap'Length of output: 134
Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
Files selected for processing (1)
- smact/dopant_prediction/doper.py (3 hunks)
Additional comments not posted (3)
smact/dopant_prediction/doper.py (3)
Line range hint
167-183:
Ensure proper documentation of new parameters.The
get_dopantsmethod has new parametersget_selectivityandgroup_by_charge. Ensure these parameters are well-documented in the docstring.Verification successful
Verification successful: The new parameters
get_selectivityandgroup_by_chargeare properly documented in the docstring of theget_dopantsmethod.
get_selectivity (bool): Whether to calculate the selectivity of the dopants.group_by_charge (bool): Whether to group the dopants by charge.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify the documentation of new parameters in the `get_dopants` method. # Test: Search for the new parameters in the docstring. Expect: Parameters are documented. rg --type python -A 5 $'def get_dopants' | grep -E 'get_selectivity|group_by_charge'Length of output: 116
Script:
#!/bin/bash # Description: Verify the documentation of new parameters in the `get_dopants` method. # Test: Search for the new parameters in the docstring. Expect: Parameters are documented. rg --type py -A 5 $'def get_dopants' | grep -E 'get_selectivity|group_by_charge'Length of output: 193
Script:
#!/bin/bash # Description: Extract and display the docstring for the `get_dopants` method to verify the documentation of new parameters. # Extract the `get_dopants` method along with its docstring. rg --type py -A 50 $'def get_dopants' smact/dopant_prediction/doper.py | grep -E '"""|def get_dopants|get_selectivity|group_by_charge'Length of output: 412
Line range hint
402-406:
LGTM! Ensure custom colormap functionality is tested.The code changes are approved. Ensure that the custom colormap functionality is tested.
174-247: Ensure consistency in return data format.The method returns a nested dictionary structure. Verify that the new parameters do not impact the consistency of the returned data.
Pull Request Template
Description
Doper().plot_dopantshas acmapargument to let users choose the colour of the heatmapsType of change
Please delete options that are not relevant.
How Has This Been Tested?
Test Configuration:
Reviewers
N/A
Checklist:
Summary by CodeRabbit
New Features
Improvements
get_dopantsmethod now returns results in a nested dictionary format.plot_dopantsmethod supports acmapparameter to choose colormap.