Include SkipSpecies cosine similarities in package files #261
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WalkthroughThe recent changes enhance the packaging configuration of the project by ensuring that all files under the Changes
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #261 +/- ##
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+ Coverage 74.45% 74.50% +0.04%
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Files 24 24
Lines 2083 2083
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+ Hits 1551 1552 +1
+ Misses 532 531 -1 ☔ View full report in Codecov by Sentry. |
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Actionable comments posted: 1
Outside diff range and nitpick comments (1)
setup.py (1)
Line range hint
14-14: Remove unused imports to clean up the code.- import unittest - from setuptools import ExtensionAlso applies to: 16-16
Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
Files selected for processing (3)
- MANIFEST.in (1 hunks)
- examples/Dopant_Prediction/doper_example.ipynb (6 hunks)
- setup.py (1 hunks)
Files not summarized due to errors (1)
- examples/Dopant_Prediction/doper_example.ipynb: Error: Message exceeds token limit
Files skipped from review due to trivial changes (1)
- MANIFEST.in
Additional context used
Ruff
setup.py
14-14:
unittestimported but unused (F401)
16-16:
setuptools.Extensionimported but unused (F401)
Additional comments not posted (5)
setup.py (1)
39-39: Ensure all package data is included by settinginclude_package_data=True.examples/Dopant_Prediction/doper_example.ipynb (4)
36-36: Correct installation command to use the latest development version of SMACT.
92-101: The output correctly displays the dopant predictions, and the execution metadata is accurately captured.
121-276: The results are correctly presented in a table format, and the execution metadata is accurately captured.
390-606: Correct implementation of theskipspeciesembedding for dopant predictions.
| "execution_count": 6, | ||
| "id": "dc29d078", | ||
| "metadata": { | ||
| "ExecuteTime": { | ||
| "end_time": "2024-06-04T10:25:17.175676Z", | ||
| "start_time": "2024-06-04T10:25:16.431255Z" | ||
| "end_time": "2024-06-04T10:54:06.961161Z", | ||
| "start_time": "2024-06-04T10:54:03.733029Z" | ||
| } | ||
| }, | ||
| "outputs": [ | ||
| { | ||
| "ename": "NameError", | ||
| "evalue": "name 'quaternary' is not defined", | ||
| "output_type": "error", | ||
| "traceback": [ | ||
| "\u001B[1;31m---------------------------------------------------------------------------\u001B[0m", | ||
| "\u001B[1;31mNameError\u001B[0m Traceback (most recent call last)", | ||
| "Cell \u001B[1;32mIn[1], line 1\u001B[0m\n\u001B[1;32m----> 1\u001B[0m \u001B[43mquaternary\u001B[49m\u001B[38;5;241m.\u001B[39mplot_dopants()\n", | ||
| "\u001B[1;31mNameError\u001B[0m: name 'quaternary' is not defined" | ||
| "name": "stdout", | ||
| "output_type": "stream", | ||
| "text": [ | ||
| "elemental_data is deprecated, use values={\"Fe\": 4.2, \"O\": 5.0} instead\n", | ||
| "cmap is deprecated, use colorscale=cmap instead\n", | ||
| "blank_color is deprecated\n", | ||
| "elemental_data is deprecated, use values={\"Fe\": 4.2, \"O\": 5.0} instead\n", | ||
| "cmap is deprecated, use colorscale=cmap instead\n", | ||
| "blank_color is deprecated\n", | ||
| "elemental_data is deprecated, use values={\"Fe\": 4.2, \"O\": 5.0} instead\n", | ||
| "cmap is deprecated, use colorscale=cmap instead\n", | ||
| "blank_color is deprecated\n", | ||
| "elemental_data is deprecated, use values={\"Fe\": 4.2, \"O\": 5.0} instead\n", | ||
| "cmap is deprecated, use colorscale=cmap instead\n", | ||
| "blank_color is deprecated\n" |
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Update deprecated parameters to align with the latest API recommendations.
- elemental_data is deprecated, use values={"Fe": 4.2, "O": 5.0} instead
- cmap is deprecated, use colorscale=cmap instead
- blank_color is deprecated
+ values={"Fe": 4.2, "O": 5.0}
+ colorscale=cmap
+ # Remove blank_color if not replacedCommittable suggestion was skipped due to low confidence.
Description
SMACTfrom develop branch indoper_example.ipynbon ColabType of change
How Has This Been Tested?
Test Configuration:
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Summary by CodeRabbit
smact/datadirectory.include_package_data=Trueinsetup.py.