Develop #71
Develop #71
Conversation
…er as asked... 🙄)
…` along with `snb-plot` and `snb-analyse`. Also add test
…avoid memory overload and warning
…e to a `doped` change, fixed in the next released version
…fficiency (avoid regenerating each time, shaves ~30 minutes off testing times)
WalkthroughThis update weaves a tapestry of improvements throughout the project, enhancing functionality, maintainability, and user experience. From upgrading Python versions to refining workflows, handling errors gracefully, and enriching documentation and testing, these changes aim to elevate the project's quality and efficiency. Changes
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Actionable comments posted: 5
Actionable comments outside the diff hunks (5)
shakenbreak/io.py (1)
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22-23: The importpymatgen.core.structureis unused in this file. Removing unused imports can help reduce memory footprint and improve the clarity of the code.- from pymatgen.core.structure import Structuretests/test_input.py (4)
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4-4: Remove unused importfilecmp.- import filecmp
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21-21: Remove unused importSpeciesfrompymatgen.core.periodic_table.- from pymatgen.core.periodic_table import DummySpecies, Species + from pymatgen.core.periodic_table import DummySpecies
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967-967: The local variablevac_coordsis assigned but never used within the method. Consider removing it if it's not needed.- vac_coords = np.array([0, 0, 0]) # Cd vacancy fractional coordinates
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2118-2118: The local variablewis assigned but never used within the method. Consider removing it if it's not needed.- with warnings.catch_warnings(record=True) as w: + with warnings.catch_warnings(record=True):
tests/test_input.py
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| @@ -1652,9 +1645,6 @@ def test_write_vasp_files(self): | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
There was a problem hiding this comment.
Replace assertEqual with assert for consistency with Python best practices.
- self.assertEqual(kpoints.kpts, [[1, 1, 1]])
+ assert kpoints.kpts == [[1, 1, 1]]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.
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |
| assert kpoints.kpts == [[1, 1, 1]] |
tests/test_input.py
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| @@ -1692,13 +1682,12 @@ def test_write_vasp_files(self): | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
There was a problem hiding this comment.
Replace assertEqual with assert for consistency with Python best practices.
- self.assertEqual(kpoints.kpts, [[1, 1, 1]])
+ assert kpoints.kpts == [[1, 1, 1]]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.
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |
| assert kpoints.kpts == [[1, 1, 1]] |
tests/test_input.py
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| @@ -2007,11 +1996,10 @@ def test_write_vasp_files(self): | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
There was a problem hiding this comment.
Replace assertEqual with assert for consistency with Python best practices.
- self.assertEqual(kpoints.kpts, [[1, 1, 1]])
+ assert kpoints.kpts == [[1, 1, 1]]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.
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |
| assert kpoints.kpts == [[1, 1, 1]] |
tests/test_input.py
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| @@ -2222,9 +2210,6 @@ def test_write_vasp_files_from_doped_defect_gen(self): | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
There was a problem hiding this comment.
Replace assertEqual with assert for consistency with Python best practices.
- self.assertEqual(kpoints.kpts, [[1, 1, 1]])
+ assert kpoints.kpts == [[1, 1, 1]]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.
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |
| assert kpoints.kpts == [[1, 1, 1]] |
tests/test_input.py
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| @@ -2259,13 +2244,12 @@ def test_write_vasp_files_from_doped_defect_gen(self): | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
There was a problem hiding this comment.
Replace assertEqual with assert for consistency with Python best practices.
- self.assertEqual(kpoints.kpts, [[1, 1, 1]])
+ assert kpoints.kpts == [[1, 1, 1]]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.
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |
| assert kpoints.kpts == [[1, 1, 1]] |
…mes for High Energy distortions (these are not parsed so no need to format them)
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Actionable comments posted: 27
Out of diff range and nitpick comments (35)
shakenbreak/SnB_run.sh (8)
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68-68: Usefindinstead oflsto better handle non-alphanumeric filenames.- num_outcars=$(ls OUTCAR* | wc -l) + num_outcars=$(find . -maxdepth 1 -name 'OUTCAR*' | wc -l)
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145-145: Use{ ..; }instead of(..)to avoid subshell overhead.- if check_multiple_single_step_outcars && { ( [[ -f "CONTCAR" ]] && [[ $(wc -l < "CONTCAR") -le 9 ]] ) || ( [[ -f "CONTCAR" ]] && diff -q "POSCAR" "CONTCAR" >/dev/null ) || [[ ! -f "CONTCAR" ]]; }; then + if check_multiple_single_step_outcars && { [[ -f "CONTCAR" ]] && [[ $(wc -l < "CONTCAR") -le 9 ]] || [[ -f "CONTCAR" ]] && diff -q "POSCAR" "CONTCAR" >/dev/null || [[ ! -f "CONTCAR" ]]; }; then
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155-155: Consider usinggrep -cinstead ofgrep|wc -l.- num_ionic_steps=$(grep entropy= OUTCAR* | wc -l) + num_ionic_steps=$(grep -c 'entropy=' OUTCAR*)
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195-195: Double quote to prevent globbing and word splitting.- cp ${vasp_file} ${vasp_file}_${current_time} + cp "${vasp_file}" "${vasp_file}_${current_time}"
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197-197: Double quote to prevent globbing and word splitting.- "cp" CONTCAR POSCAR + "cp" "CONTCAR" "POSCAR"
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218-218: Use./*glob*or-- *glob*so names with dashes won't become options.- rm "${i}"/DOSCAR + rm -- "${i}"/DOSCAR
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222-222: Use./*glob*or-- *glob*so names with dashes won't become options.- rm *_"${current_time}" + rm -- *_"${current_time}"
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252-252: Double quote to prevent globbing and word splitting.- rm "${i}"/DOSCAR + rm -- "${i}"/DOSCARREADME.md (14)
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10-10: Although a hyphen is possible, it is not necessary in a compound modifier in which the first word is an adverb that ends in ‘ly’.- defect structure-searching method employing chemically-guided bond distortions to locate ground-state + defect structure searching method employing chemically guided bond distortions to locate ground-state
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11-11: Unpaired symbol: ‘]’ seems to be missing.- locate ground-state and metastable structures of point defects in solid materials. [Docs here!](https://shakenbreak.readthedocs.io/en/latest/) + locate ground-state and metastable structures of point defects in solid materials. [Docs here!](https://shakenbreak.readthedocs.io/en/latest/)]
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38-38: Consider adding a comma here.- Alternatively if needed, it can also be installed from `conda` with: + Alternatively, if needed, it can also be installed from `conda` with:
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109-109: Consider an alternative verb to strengthen your wording.- Please let us know if you have any issues with compatibility, or if you would like to see any additional features added to `ShakeNBreak` to make it more compatible with your code. + Please inform us if you encounter any compatibility issues, or if you would like to see any additional features added to `ShakeNBreak` to enhance its compatibility with your code.
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113-113: Consider adding a comma here.- Bugs reports, feature requests and questions + Bugs, reports, feature requests, and questions
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174-174: Did you mean “are” or “were”?- `ShakeNBreak` is compatible with Python 3.9 - 3.12 and requires the following open-source python packages: + `ShakeNBreak` is compatible with Python 3.9 - 3.12 and requires the following open-source Python packages:
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174-174: If you want to indicate numerical ranges or time ranges, consider using an en dash.- `ShakeNBreak` is compatible with Python 3.9 - 3.12 and requires the following open-source python packages: + `ShakeNBreak` is compatible with Python 3.9–3.12 and requires the following open-source Python packages:
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27-27: Heading levels should only increment by one level at a time.- ### Literature + ## Literature
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28-28: Unordered list style.- - Preview: Mosquera-Lois, I.; Kavanagh, S. R. [In Search of Hidden Defects](https://doi.org/10.1016/j.matt.2021.06.003), _Matter_ 4 (8), 2602-2605, **2021** + * Preview: Mosquera-Lois, I.; Kavanagh, S. R. [In Search of Hidden Defects](https://doi.org/10.1016/j.matt.2021.06.003), _Matter_ 4 (8), 2602-2605, **2021**
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71-71: Multiple consecutive blank lines.- +
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9-9: Headings should be surrounded by blank lines.- # `ShakeNBreak` (`SnB`) + # `ShakeNBreak` (`SnB`)
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35-35: Fenced code blocks should be surrounded by blank lines.- ```bash + ```bash
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14-14: Lists should be surrounded by blank lines.- Main features include: + Main features include:
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10-10: Images should have alternate text (alt text).- <a href="https://shakenbreak.readthedocs.io/en/latest/"><img align="right" width="400" src="https://raw.githubusercontent.com/SMTG-Bham/ShakeNBreak/main/docs/toc.png"></a> + <a href="https://shakenbreak.readthedocs.io/en/latest/"><img align="right" width="400" src="https://raw.githubusercontent.com/SMTG-Bham/ShakeNBreak/main/docs/toc.png" alt="ShakeNBreak Table of Contents"></a>docs/index.rst (1)
214-218: Ensure the new study entries follow the same format as the existing ones for consistency.The new study entries look good, but please ensure they follow the same format as the existing ones for consistency. For example, ensure proper use of italics, bold, and subscript where applicable.
tests/test_input.py (11)
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480-484: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(V_Cd_comp, Composition("Cd32Te32")) + assert V_Cd_comp == Composition("Cd32Te32")
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554-554: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(intput_frac_coords.tolist(), output_frac_coords.tolist()) + assert intput_frac_coords.tolist() == output_frac_coords.tolist()
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573-573: The first line of the docstring should end with a period.- """Test _calc_number_electrons function""" + """Test _calc_number_electrons function."""
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617-617: Use a regularassertinstead ofunittest-styleassertNotEqualfor a more Pythonic approach.- self.assertNotEqual(V_Cd_distorted_dict["distorted_structure"], self.V_Cd_minus0pt5_struc_rattled) + assert V_Cd_distorted_dict["distorted_structure"] != self.V_Cd_minus0pt5_struc_rattled
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675-675: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(Int_Cd_2_distorted_dict["distorted_structure"], self.Int_Cd_2_minus0pt6_struc_rattled) + assert Int_Cd_2_distorted_dict["distorted_structure"] == self.Int_Cd_2_minus0pt6_struc_rattled
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757-757: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(Int_Cd_2_distorted_dict["distorted_structure"], self.Int_Cd_2_minus0pt6_NN_10_struc_unrattled) + assert Int_Cd_2_distorted_dict["distorted_structure"] == self.Int_Cd_2_minus0pt6_NN_10_struc_unrattled
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884-884: Use a regularassertinstead ofunittest-styleassertInfor a more Pythonic approach.- self.assertIn("Bond_Distortion_-60.0%", V_Cd_distorted_dict["distortions"]) + assert "Bond_Distortion_-60.0%" in V_Cd_distorted_dict["distortions"]
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2558-2558: Use a regularassertinstead ofunittest-styleassertDictEqualfor a more Pythonic approach.- self.assertDictEqual(output[1]['defects']['v_Cd_C1_Se2.68']["charges"][0]['distorted_atoms'], [[58, 'Se'], [34, 'Te']]) + assert output[1]['defects']['v_Cd_C1_Se2.68']["charges"][0]['distorted_atoms'] == [[58, 'Se'], [34, 'Te']]
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3734-3734: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(dist.defects_dict["Cd_i_C3v_Cd2.71"][0].defect.defect_site_index, 0) + assert dist.defects_dict["Cd_i_C3v_Cd2.71"][0].defect.defect_site_index == 0
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2824-2824: Use a regularassertinstead ofunittest-styleassertTruefor a more Pythonic approach.- self.assertTrue(os.path.exists("vac_1_Cd_0/Unperturbed")) + assert os.path.exists("vac_1_Cd_0/Unperturbed")
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2908-2908: Use a regularassertinstead ofunittest-styleassertEqualfor a more Pythonic approach.- self.assertEqual(test_input, generated_input) + assert test_input == generated_inputtests/test_cli.py (1)
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3232-3246: Simplify the list comprehension.- assert all( - f"unreasonable charge state). If both checks pass, you likely need to adjust " - f"the `stdev` rattling parameter (can occur for hard/ionic/magnetic " - f"materials); see " - f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials\n" - f"This often indicates a complex PES with multiple minima, " - f"thus energy-lowering distortions particularly likely, so important to " - f"test with reduced `stdev`!" == str(i.message) - for i in w - ) + for i in w: + assert ( + f"unreasonable charge state). If both checks pass, you likely need to adjust " + f"the `stdev` rattling parameter (can occur for hard/ionic/magnetic " + f"materials); see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials\n" + f"This often indicates a complex PES with multiple minima, " + f"thus energy-lowering distortions particularly likely, so important to " + f"test with reduced `stdev`!" == str(i.message) + )
Review Details
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Files selected for processing (11)
- README.md (1 hunks)
- docs/index.rst (1 hunks)
- shakenbreak/SnB_run.sh (1 hunks)
- shakenbreak/cli.py (32 hunks)
- shakenbreak/distortions.py (16 hunks)
- shakenbreak/energy_lowering_distortions.py (27 hunks)
- shakenbreak/input.py (69 hunks)
- tests/data/cp2k/vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input.inp (1 hunks)
- tests/data/cp2k/vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input_user_parameters.inp (1 hunks)
- tests/test_cli.py (16 hunks)
- tests/test_input.py (27 hunks)
Files not summarized due to errors (1)
- shakenbreak/input.py: Error: Message exceeds token limit
Files skipped from review due to trivial changes (1)
- shakenbreak/distortions.py
Additional Context Used
LanguageTool (11)
README.md (11)
Near line 10: Although a hyphen is possible, it is not necessary in a compound modifier in which the first word is an adverb that ends in ‘ly’.
Context: ...ct structure-searching method employing chemically-guided bond distortions to locate ground-state...
Near line 11: Unpaired symbol: ‘]’ seems to be missing
Context: ...es of point defects in solid materials. [Docs here!](https://shakenbreak.readthed...
Near line 28: ‘In Search of’ might be wordy. Consider a shorter alternative.
Context: ...ew: Mosquera-Lois, I.; Kavanagh, S. R. [In Search of Hidden Defects](https://doi.org/10.1016...
Near line 29: If this is a compound adjective that modifies the following noun, use a hyphen.
Context: ...i.org/10.21105/joss.04817), Journal of Open Source Software 7 (80), 4817, 2022 - Theo...
Near line 38: Possible missing comma found.
Context: ...bash pip install shakenbreakAlternatively if needed, it can also be installed fro...
Near line 109: Consider an alternative verb to strengthen your wording.
Context: ... these files. Please let us know if you have any issues with compatibility, or if yo...
Near line 113: Consider adding a comma here.
Context: ... reports, feature requests and questions Please use the [Issue Tracker](https://github....
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Context: ...i.org/10.21105/joss.04817). Journal of Open Source Software 7 (80), 4817, 2022 - Theo...
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Context: ...: - Mosquera-Lois, I.; Kavanagh, S. R. [In Search of Hidden Defects](https://doi.org/10.1016...
Near line 174: Did you mean “are” or “were”?
Context: ...d) file. ## RequirementsShakeNBreakis compatible with Python 3.9 - 3.12 and r...
Near line 174: If you want to indicate numerical ranges or time ranges, consider using an en dash.
Context: ...akeNBreak` is compatible with Python 3.9 - 3.12 and requires the following open-sou...
ShellCheck (10)
shakenbreak/SnB_run.sh (10)
[info] 68-68: Use find instead of ls to better handle non-alphanumeric filenames.
[style] 145-145: Use { ..; } instead of (..) to avoid subshell overhead.
[style] 155-155: Consider using 'grep -c' instead of 'grep|wc -l'.
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[info] 195-195: Double quote to prevent globbing and word splitting.
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[info] 218-218: Use ./glob or -- glob so names with dashes won't become options.
[info] 222-222: Use ./glob or -- glob so names with dashes won't become options.
[info] 252-252: Double quote to prevent globbing and word splitting.
Ruff (1109)
tests/test_cli.py (696)
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assertinstead of unittest-styleassertIn
921-921: Use a regular
assertinstead of unittest-styleassertIn
922-922: f-string without any placeholders
922-923: Explicitly concatenated string should be implicitly concatenated
927-927: Use a regular
assertinstead of unittest-styleassertNotIn
951-951: Use a regular
assertinstead of unittest-styleassertEqual
954-954: Use a regular
assertinstead of unittest-styleassertNotIn
955-955: Use a regular
assertinstead of unittest-styleassertIn
956-956: Use a regular
assertinstead of unittest-styleassertIn
957-958: Explicitly concatenated string should be implicitly concatenated
962-962: Use a regular
assertinstead of unittest-styleassertNotIn
1025-1025: Unnecessary open mode parameters
1043-1043: Use a regular
assertinstead of unittest-styleassertEqual
1044-1044: Use a regular
assertinstead of unittest-styleassertIn
1050-1050: Use a regular
assertinstead of unittest-styleassertIn
1056-1056: Use a regular
assertinstead of unittest-styleassertIn
1063-1063: Use a regular
assertinstead of unittest-styleassertIn
1064-1064: Use a regular
assertinstead of unittest-styleassertIn
1065-1065: Use a regular
assertinstead of unittest-styleassertIn
1069-1069: Use a regular
assertinstead of unittest-styleassertIn
1070-1070: Use a regular
assertinstead of unittest-styleassertIn
1071-1073: Explicitly concatenated string should be implicitly concatenated
1099-1099: Use a regular
assertinstead of unittest-styleassertIn
1100-1100: Use a regular
assertinstead of unittest-styleassertIn
1101-1101: Use a regular
assertinstead of unittest-styleassertIn
1105-1105: Use a regular
assertinstead of unittest-styleassertIn
1109-1109: Use a regular
assertinstead of unittest-styleassertNotIn
1110-1110: Use a regular
assertinstead of unittest-styleassertNotIn
1113-1113: Use a regular
assertinstead of unittest-styleassertTrue
1114-1114: Use a regular
assertinstead of unittest-styleassertFalse
1115-1115: Use a regular
assertinstead of unittest-styleassertFalse
1132-1132: Use a regular
assertinstead of unittest-styleassertIn
1137-1137: Use a regular
assertinstead of unittest-styleassertIn
1141-1141: Use a regular
assertinstead of unittest-styleassertNotIn
1142-1142: Use a regular
assertinstead of unittest-styleassertNotIn
1145-1145: Use a regular
assertinstead of unittest-styleassertTrue
1146-1146: Use a regular
assertinstead of unittest-styleassertFalse
1147-1147: Use a regular
assertinstead of unittest-styleassertFalse
1185-1185: Use a regular
assertinstead of unittest-styleassertEqual
1189-1189: Use a regular
assertinstead of unittest-styleassertEqual
1193-1193: Use a regular
assertinstead of unittest-styleassertEqual
1224-1224: Use a regular
assertinstead of unittest-styleassertEqual
1225-1225: Use a regular
assertinstead of unittest-styleassertNotIn
1226-1226: Use a regular
assertinstead of unittest-styleassertNotIn
1227-1227: Use a regular
assertinstead of unittest-styleassertIn
1234-1234: Use a regular
assertinstead of unittest-styleassertIn
1235-1235: Use a regular
assertinstead of unittest-styleassertIn
1236-1236: Use a regular
assertinstead of unittest-styleassertIn
1243-1243: Use a regular
assertinstead of unittest-styleassertNotEqual
1277-1277: Use a regular
assertinstead of unittest-styleassertEqual
1278-1278: Use a regular
assertinstead of unittest-styleassertNotIn
1279-1279: Use a regular
assertinstead of unittest-styleassertIn
1280-1280: Use a regular
assertinstead of unittest-styleassertIn
1285-1285: Use a regular
assertinstead of unittest-styleassertIn
1286-1286: Use a regular
assertinstead of unittest-styleassertIn
1287-1287: Use a regular
assertinstead of unittest-styleassertIn
1336-1336: Unnecessary open mode parameters
1365-1365: Use a regular
assertinstead of unittest-styleassertEqual
1366-1366: Use a regular
assertinstead of unittest-styleassertNotIn
1367-1367: Use a regular
assertinstead of unittest-styleassertIn
1368-1368: Use a regular
assertinstead of unittest-styleassertIn
1373-1373: Use a regular
assertinstead of unittest-styleassertIn
1374-1374: Use a regular
assertinstead of unittest-styleassertIn
1375-1375: Use a regular
assertinstead of unittest-styleassertIn
1381-1381: Use a regular
assertinstead of unittest-styleassertTrue
1382-1382: Use a regular
assertinstead of unittest-styleassertTrue
1386-1386: Use a regular
assertinstead of unittest-styleassertEqual
1390-1390: Use a regular
assertinstead of unittest-styleassertEqual
1417-1417: Use a regular
assertinstead of unittest-styleassertEqual
1418-1418: Use a regular
assertinstead of unittest-styleassertIn
1422-1422: Use a regular
assertinstead of unittest-styleassertIn
1426-1426: Use a regular
assertinstead of unittest-styleassertIn
1430-1430: Use a regular
assertinstead of unittest-styleassertNotIn
1431-1431: Use a regular
assertinstead of unittest-styleassertNotIn
1432-1432: Use a regular
assertinstead of unittest-styleassertTrue
1433-1433: Use a regular
assertinstead of unittest-styleassertTrue
1434-1434: Use a regular
assertinstead of unittest-styleassertTrue
1435-1435: Use a regular
assertinstead of unittest-styleassertTrue
1436-1436: Use a regular
assertinstead of unittest-styleassertTrue
1437-1437: Use a regular
assertinstead of unittest-styleassertFalse
1465-1465: Use a regular
assertinstead of unittest-styleassertEqual
1466-1466: Use a regular
assertinstead of unittest-styleassertIn
1467-1467: Use a regular
assertinstead of unittest-styleassertNotIn
1477-1477: Use a regular
assertinstead of unittest-styleassertEqual
1481-1481: Use a regular
assertinstead of unittest-styleassertEqual
1485-1485: Use a regular
assertinstead of unittest-styleassertEqual
1517-1517: Use a regular
assertinstead of unittest-styleassertEqual
1518-1518: Use a regular
assertinstead of unittest-styleassertIn
1519-1519: Use a regular
assertinstead of unittest-styleassertNotIn
1520-1520: Use a regular
assertinstead of unittest-styleassertEqual
1521-1521: Use a regular
assertinstead of unittest-styleassertEqual
1568-1568: Use a regular
assertinstead of unittest-styleassertEqual
1569-1569: Use a regular
assertinstead of unittest-styleassertIn
1570-1570: Use a regular
assertinstead of unittest-styleassertIn
1571-1571: Use a regular
assertinstead of unittest-styleassertIn
1576-1576: Use a regular
assertinstead of unittest-styleassertIn
1577-1577: Use a regular
assertinstead of unittest-styleassertIn
1579-1579: Use a regular
assertinstead of unittest-styleassertIn
1583-1583: Use a regular
assertinstead of unittest-styleassertIn
1587-1587: Use a regular
assertinstead of unittest-styleassertIn
1588-1588: Use a regular
assertinstead of unittest-styleassertIn
1589-1590: Explicitly concatenated string should be implicitly concatenated
1594-1594: Use a regular
assertinstead of unittest-styleassertIn
1598-1598: Use a regular
assertinstead of unittest-styleassertIn
1599-1599: Use a regular
assertinstead of unittest-styleassertIn
1600-1601: Explicitly concatenated string should be implicitly concatenated
1605-1605: Use a regular
assertinstead of unittest-styleassertIn
1609-1609: Use a regular
assertinstead of unittest-styleassertIn
1610-1610: Use a regular
assertinstead of unittest-styleassertIn
1611-1612: Explicitly concatenated string should be implicitly concatenated
1612-1612: Line too long (114 > 107)
1613-1613: Line too long (117 > 107)
1616-1616: Use a regular
assertinstead of unittest-styleassertNotIn
1619-1621: Consider
[1, *list(range(-1, 2))]instead of concatenation
1623-1623: Use a regular
assertinstead of unittest-styleassertTrue
1630-1630: Use a regular
assertinstead of unittest-styleassertTrue
1632-1632: Use a regular
assertinstead of unittest-styleassertEqual
1637-1637: Use a regular
assertinstead of unittest-styleassertEqual
1695-1695: Use a regular
assertinstead of unittest-styleassertEqual
1696-1696: Use a regular
assertinstead of unittest-styleassertIn
1697-1697: Use a regular
assertinstead of unittest-styleassertIn
1700-1700: Use a regular
assertinstead of unittest-styleassertNotIn
1704-1704: Use a regular
assertinstead of unittest-styleassertIn
1708-1708: Use a regular
assertinstead of unittest-styleassertIn
1709-1709: Use a regular
assertinstead of unittest-styleassertIn
1710-1711: Explicitly concatenated string should be implicitly concatenated
1716-1716: Use a regular
assertinstead of unittest-styleassertTrue
1717-1717: Use a regular
assertinstead of unittest-styleassertFalse
1719-1719: Use a regular
assertinstead of unittest-styleassertEqual
1763-1763: Use a regular
assertinstead of unittest-styleassertEqual
1764-1764: Use a regular
assertinstead of unittest-styleassertIn
1765-1765: Use a regular
assertinstead of unittest-styleassertIn
1768-1768: Use a regular
assertinstead of unittest-styleassertNotIn
1772-1772: Use a regular
assertinstead of unittest-styleassertIn
1776-1776: Use a regular
assertinstead of unittest-styleassertIn
1777-1777: Use a regular
assertinstead of unittest-styleassertIn
1778-1779: Explicitly concatenated string should be implicitly concatenated
1784-1784: Use a regular
assertinstead of unittest-styleassertTrue
1785-1785: Use a regular
assertinstead of unittest-styleassertFalse
1787-1787: Use a regular
assertinstead of unittest-styleassertEqual
1831-1831: Use a regular
assertinstead of unittest-styleassertEqual
1832-1832: Use a regular
assertinstead of unittest-styleassertIn
1833-1833: Use a regular
assertinstead of unittest-styleassertIn
1834-1834: Use a regular
assertinstead of unittest-styleassertEqual
1835-1835: Use a regular
assertinstead of unittest-styleassertEqual
1840-1840: Use a regular
assertinstead of unittest-styleassertIn
1846-1846: Use a regular
assertinstead of unittest-styleassertIn
1850-1850: Use a regular
assertinstead of unittest-styleassertIn
1851-1851: Use a regular
assertinstead of unittest-styleassertIn
1852-1853: Explicitly concatenated string should be implicitly concatenated
1858-1858: Use a regular
assertinstead of unittest-styleassertTrue
1870-1876: f-string without any placeholders
1895-1895: Use a regular
assertinstead of unittest-styleassertEqual
1896-1896: Use a regular
assertinstead of unittest-styleassertIn
1897-1897: Use a regular
assertinstead of unittest-styleassertIn
1898-1898: Use a regular
assertinstead of unittest-styleassertEqual
1899-1899: Use a regular
assertinstead of unittest-styleassertEqual
1904-1904: Use a regular
assertinstead of unittest-styleassertIn
1909-1909: Use a regular
assertinstead of unittest-styleassertIn
1910-1910: f-string without any placeholders
1914-1914: Use a regular
assertinstead of unittest-styleassertIn
1915-1915: f-string without any placeholders
1918-1918: Use a regular
assertinstead of unittest-styleassertIn
1919-1919: Use a regular
assertinstead of unittest-styleassertIn
1920-1921: Explicitly concatenated string should be implicitly concatenated
1926-1926: Use a regular
assertinstead of unittest-styleassertTrue
1927-1927: Use a regular
assertinstead of unittest-styleassertTrue
1951-1951: Use a regular
assertinstead of unittest-styleassertIn
1957-1957: Use a regular
assertinstead of unittest-styleassertIn
1961-1961: Use a regular
assertinstead of unittest-styleassertNotIn
1962-1962: Use a regular
assertinstead of unittest-styleassertNotIn
1965-1965: Use a regular
assertinstead of unittest-styleassertTrue
1966-1966: Use a regular
assertinstead of unittest-styleassertFalse
1967-1967: Use a regular
assertinstead of unittest-styleassertFalse
1970-1970: First line should end with a period, question mark, or exclamation point
1977-1977: Use a regular
assertinstead of unittest-styleassertIn
1982-1982: Use a regular
assertinstead of unittest-styleassertIn
1983-1983: Use a regular
assertinstead of unittest-styleassertIn
1984-1984: Use a regular
assertinstead of unittest-styleassertNotIn
1996-1996: Use a regular
assertinstead of unittest-styleassertNotIn
2001-2001: Use a regular
assertinstead of unittest-styleassertIn
2002-2002: Use a regular
assertinstead of unittest-styleassertIn
2003-2003: Use a regular
assertinstead of unittest-styleassertNotIn
2006-2006: Use a regular
assertinstead of unittest-styleassertIn
2007-2007: Use a regular
assertinstead of unittest-styleassertIn
2008-2008: Use a regular
assertinstead of unittest-styleassertTrue
2022-2022: Use a regular
assertinstead of unittest-styleassertNotIn
2027-2027: Use a regular
assertinstead of unittest-styleassertIn
2028-2028: Use a regular
assertinstead of unittest-styleassertIn
2029-2029: Use a regular
assertinstead of unittest-styleassertNotIn
2032-2032: Use a regular
assertinstead of unittest-styleassertIn
2033-2033: Use a regular
assertinstead of unittest-styleassertIn
2034-2034: Use a regular
assertinstead of unittest-styleassertTrue
2054-2054: Use a regular
assertinstead of unittest-styleassertIn
2062-2062: Use a regular
assertinstead of unittest-styleassertEqual
2073-2073: Use a regular
assertinstead of unittest-styleassertIn
2081-2081: Use a regular
assertinstead of unittest-styleassertEqual
2092-2092: Use a regular
assertinstead of unittest-styleassertIn
2100-2100: Use a regular
assertinstead of unittest-styleassertEqual
2101-2101: Use a regular
assertinstead of unittest-styleassertEqual
2102-2102: Use a regular
assertinstead of unittest-styleassertEqual
2103-2103: Use a regular
assertinstead of unittest-styleassertEqual
2122-2122: Use a regular
assertinstead of unittest-styleassertIn
2123-2123: Use a regular
assertinstead of unittest-styleassertIn
2126-2126: Use a regular
assertinstead of unittest-styleassertIn
2127-2127: Use a regular
assertinstead of unittest-styleassertIn
2128-2128: Use a regular
assertinstead of unittest-styleassertIn
2131-2131: Use a regular
assertinstead of unittest-styleassertIn
2134-2134: Use a regular
assertinstead of unittest-styleassertIn
2137-2137: Use a regular
assertinstead of unittest-styleassertFalse
2140-2140: Use a regular
assertinstead of unittest-styleassertTrue
2141-2141: Use a regular
assertinstead of unittest-styleassertFalse
2177-2177: Use a regular
assertinstead of unittest-styleassertIn
2183-2183: Use a regular
assertinstead of unittest-styleassertIn
2214-2214: Use a regular
assertinstead of unittest-styleassertIn
2215-2215: Use a regular
assertinstead of unittest-styleassertIn
2216-2216: Use a regular
assertinstead of unittest-styleassertNotIn
2217-2217: Use a regular
assertinstead of unittest-styleassertNotIn
2218-2218: Use a regular
assertinstead of unittest-styleassertNotIn
2219-2219: Use a regular
assertinstead of unittest-styleassertIn
2224-2224: Use a regular
assertinstead of unittest-styleassertFalse
2225-2225: Use a regular
assertinstead of unittest-styleassertTrue
2236-2236: Use a regular
assertinstead of unittest-styleassertIn
2237-2237: Use a regular
assertinstead of unittest-styleassertIn
2238-2238: Use a regular
assertinstead of unittest-styleassertNotIn
2239-2239: Use a regular
assertinstead of unittest-styleassertNotIn
2240-2240: Use a regular
assertinstead of unittest-styleassertNotIn
2241-2241: Use a regular
assertinstead of unittest-styleassertNotIn
2246-2246: Use a regular
assertinstead of unittest-styleassertFalse
2247-2247: Use a regular
assertinstead of unittest-styleassertFalse
2248-2248: Use a regular
assertinstead of unittest-styleassertTrue
2277-2277: Use a regular
assertinstead of unittest-styleassertIn
2278-2278: Use a regular
assertinstead of unittest-styleassertIn
2279-2279: Use a regular
assertinstead of unittest-styleassertNotIn
2280-2280: Use a regular
assertinstead of unittest-styleassertIn
2281-2281: Use a regular
assertinstead of unittest-styleassertIn
2282-2282: Use a regular
assertinstead of unittest-styleassertNotIn
2287-2287: Use a regular
assertinstead of unittest-styleassertFalse
2288-2288: Use a regular
assertinstead of unittest-styleassertTrue
2289-2289: Use a regular
assertinstead of unittest-styleassertIn
2297-2297: Use a regular
assertinstead of unittest-styleassertEqual
2298-2298: Use a regular
assertinstead of unittest-styleassertEqual
2299-2299: Use a regular
assertinstead of unittest-styleassertEqual
2325-2325: Use a regular
assertinstead of unittest-styleassertIn
2326-2326: Use a regular
assertinstead of unittest-styleassertIn
2327-2327: Use a regular
assertinstead of unittest-styleassertNotIn
2328-2328: Use a regular
assertinstead of unittest-styleassertNotIn
2329-2329: Use a regular
assertinstead of unittest-styleassertNotIn
2332-2332: Use a regular
assertinstead of unittest-styleassertIn
2337-2337: Use a regular
assertinstead of unittest-styleassertFalse
2338-2338: Use a regular
assertinstead of unittest-styleassertTrue
2370-2370: Use a regular
assertinstead of unittest-styleassertIn
2371-2371: Use a regular
assertinstead of unittest-styleassertIn
2372-2372: Use a regular
assertinstead of unittest-styleassertNotIn
2373-2373: Use a regular
assertinstead of unittest-styleassertNotIn
2376-2376: Use a regular
assertinstead of unittest-styleassertNotIn
2377-2377: Use a regular
assertinstead of unittest-styleassertNotIn
2382-2382: Use a regular
assertinstead of unittest-styleassertIn
2387-2387: Use a regular
assertinstead of unittest-styleassertFalse
2388-2388: Use a regular
assertinstead of unittest-styleassertTrue
2389-2389: Use a regular
assertinstead of unittest-styleassertNotIn
2394-2394: Use a regular
assertinstead of unittest-styleassertEqual
2423-2423: Use a regular
assertinstead of unittest-styleassertIn
2424-2424: Use a regular
assertinstead of unittest-styleassertIn
2425-2425: Use a regular
assertinstead of unittest-styleassertNotIn
2426-2426: Use a regular
assertinstead of unittest-styleassertNotIn
2429-2429: Use a regular
assertinstead of unittest-styleassertNotIn
2430-2430: Use a regular
assertinstead of unittest-styleassertNotIn
2435-2435: Use a regular
assertinstead of unittest-styleassertIn
2440-2440: Use a regular
assertinstead of unittest-styleassertFalse
2441-2441: Use a regular
assertinstead of unittest-styleassertTrue
2442-2442: Use a regular
assertinstead of unittest-styleassertNotIn
2447-2447: Use a regular
assertinstead of unittest-styleassertEqual
2465-2465: Use a regular
assertinstead of unittest-styleassertNotIn
2478-2478: Use a regular
assertinstead of unittest-styleassertNotIn
2512-2512: Use a regular
assertinstead of unittest-styleassertIn
2513-2513: Use a regular
assertinstead of unittest-styleassertNotIn
2514-2514: Use a regular
assertinstead of unittest-styleassertNotIn
2515-2515: Use a regular
assertinstead of unittest-styleassertIn
2516-2516: Use a regular
assertinstead of unittest-styleassertIn
2519-2519: Use a regular
assertinstead of unittest-styleassertIn
2525-2525: Use a regular
assertinstead of unittest-styleassertIn
2529-2529: Use a regular
assertinstead of unittest-styleassertTrue
2553-2553: Use a regular
assertinstead of unittest-styleassertIn
2554-2554: Use a regular
assertinstead of unittest-styleassertNotIn
2555-2555: Use a regular
assertinstead of unittest-styleassertIn
2556-2556: Line too long (119 > 107)
2559-2559: Use a regular
assertinstead of unittest-styleassertIn
2560-2560: Line too long (120 > 107)
2563-2563: Use a regular
assertinstead of unittest-styleassertIn
2564-2564: Use a regular
assertinstead of unittest-styleassertIn
2565-2565: Use a regular
assertinstead of unittest-styleassertNotIn
2568-2568: Use a regular
assertinstead of unittest-styleassertTrue
2596-2596: Use a regular
assertinstead of unittest-styleassertIn
2597-2597: Use a regular
assertinstead of unittest-styleassertNotIn
2598-2598: Use a regular
assertinstead of unittest-styleassertNotIn
2599-2599: Use a regular
assertinstead of unittest-styleassertIn
2600-2600: Use a regular
assertinstead of unittest-styleassertIn
2601-2601: Use a regular
assertinstead of unittest-styleassertNotIn
2604-2604: Use a regular
assertinstead of unittest-styleassertTrue
2638-2638: Use a regular
assertinstead of unittest-styleassertIn
2639-2639: Use a regular
assertinstead of unittest-styleassertIn
2640-2640: Use a regular
assertinstead of unittest-styleassertNotIn
2641-2641: Use a regular
assertinstead of unittest-styleassertIn
2642-2642: Use a regular
assertinstead of unittest-styleassertIn
2643-2643: Use a regular
assertinstead of unittest-styleassertFalse
2644-2644: Use a regular
assertinstead of unittest-styleassertTrue
2645-2645: Use a regular
assertinstead of unittest-styleassertIn
2650-2650: Use a regular
assertinstead of unittest-styleassertIn
2653-2653: Use a regular
assertinstead of unittest-styleassertIn
2653-2653: Use context handler for opening files
2656-2656: Use a regular
assertinstead of unittest-styleassertEqual
2657-2657: Use a regular
assertinstead of unittest-styleassertEqual
2658-2658: Use a regular
assertinstead of unittest-styleassertEqual
2659-2659: Use a regular
assertinstead of unittest-styleassertEqual
2677-2677: Use a regular
assertinstead of unittest-styleassertNotIn
2681-2681: Use a regular
assertinstead of unittest-styleassertIn
2681-2681: Use context handler for opening files
2698-2698: Unnecessary open mode parameters
2716-2716: Use a regular
assertinstead of unittest-styleassertIn
2717-2717: Use a regular
assertinstead of unittest-styleassertIn
2718-2718: Unnecessary open mode parameters
2718-2718: f-string without any placeholders
2720-2720: Use a regular
assertinstead of unittest-styleassertIn
2723-2723: Use a regular
assertinstead of unittest-styleassertEqual
2723-2723: f-string without any placeholders
2725-2725: Unnecessary open mode parameters
2725-2725: f-string without any placeholders
2727-2727: Use a regular
assertinstead of unittest-styleassertIn
2728-2728: Use a regular
assertinstead of unittest-styleassertEqual
2748-2748: Use a regular
assertinstead of unittest-styleassertIn
2749-2749: Use a regular
assertinstead of unittest-styleassertNotIn
2750-2750: Use a regular
assertinstead of unittest-styleassertIn
2751-2751: Use a regular
assertinstead of unittest-styleassertIn
2752-2752: Use a regular
assertinstead of unittest-styleassertIn
2756-2756: Unnecessary open mode parameters
2756-2756: f-string without any placeholders
2758-2758: Use a regular
assertinstead of unittest-styleassertIn
2761-2761: Use a regular
assertinstead of unittest-styleassertEqual
2763-2763: Unnecessary open mode parameters
2763-2763: f-string without any placeholders
2765-2765: Use a regular
assertinstead of unittest-styleassertIn
2769-2769: Use a regular
assertinstead of unittest-styleassertEqual
2769-2769: f-string without any placeholders
2773-2773: Use a regular
assertinstead of unittest-styleassertEqual
2774-2774: Use a regular
assertinstead of unittest-styleassertEqual
2775-2775: Prefer
next(i for i in saved_files if "INCAR" in i)over single element slice
2776-2776: Unnecessary open mode parameters
2778-2778: Use a regular
assertinstead of unittest-styleassertIn
2781-2781: Use a regular
assertinstead of unittest-styleassertEqual
2782-2782: Use a regular
assertinstead of unittest-styleassertEqual
2787-2787: f-string without any placeholders
2803-2803: Use a regular
assertinstead of unittest-styleassertIn
2804-2804: Use a regular
assertinstead of unittest-styleassertNotIn
2805-2805: Unnecessary open mode parameters
2805-2805: f-string without any placeholders
2807-2807: Use a regular
assertinstead of unittest-styleassertIn
2810-2810: Use a regular
assertinstead of unittest-styleassertEqual
2810-2810: f-string without any placeholders
2812-2812: Unnecessary open mode parameters
2812-2812: f-string without any placeholders
2814-2814: Use a regular
assertinstead of unittest-styleassertIn
2815-2815: Use a regular
assertinstead of unittest-styleassertEqual
2816-2816: f-string without any placeholders
2842-2842: Use a regular
assertinstead of unittest-styleassertIn
2847-2847: Use a regular
assertinstead of unittest-styleassertNotIn
2859-2859: Use a regular
assertinstead of unittest-styleassertEqual
2887-2887: Use a regular
assertinstead of unittest-styleassertEqual
2888-2888: Use a regular
assertinstead of unittest-styleassertEqual
2892-2892: Use a regular
assertinstead of unittest-styleassertTrue
2898-2898: Use a regular
assertinstead of unittest-styleassertEqual
2923-2923: Use a regular
assertinstead of unittest-styleassertTrue
2928-2928: Use a regular
assertinstead of unittest-styleassertTrue
2945-2945: Use a regular
assertinstead of unittest-styleassertTrue
2967-2967: Use a regular
assertinstead of unittest-styleassertTrue
2967-2967: Unnecessary list comprehension
2968-2968: Use a regular
assertinstead of unittest-styleassertTrue
2970-2975: Unnecessary list comprehension
2978-2978: Use a regular
assertinstead of unittest-styleassertTrue
3004-3004: Use a regular
assertinstead of unittest-styleassertTrue
3017-3017: Use a regular
assertinstead of unittest-styleassertTrue
3017-3017: Unnecessary list comprehension
3018-3018: Use a regular
assertinstead of unittest-styleassertTrue
3025-3025: Use a regular
assertinstead of unittest-styleassertFalse
3034-3034: Use a regular
assertinstead of unittest-styleassertTrue
3034-3034: Unnecessary list comprehension
3035-3035: Use a regular
assertinstead of unittest-styleassertTrue
3037-3044: Unnecessary list comprehension
3047-3047: Use a regular
assertinstead of unittest-styleassertFalse
3070-3070: Use a regular
assertinstead of unittest-styleassertEqual
3086-3089: Unnecessary open mode parameters
3111-3111: Use a regular
assertinstead of unittest-styleassertNotEqual
3118-3118: Use a regular
assertinstead of unittest-styleassertEqual
3122-3122: Use a regular
assertinstead of unittest-styleassertIn
3169-3169: Use a regular
assertinstead of unittest-styleassertNotEqual
3176-3176: Use a regular
assertinstead of unittest-styleassertEqual
3180-3180: Use a regular
assertinstead of unittest-styleassertNotIn
3222-3222: Use a regular
assertinstead of unittest-styleassertEqual
3226-3226: Use a regular
assertinstead of unittest-styleassertIn
3229-3229: Use a regular
assertinstead of unittest-styleassertTrue
3230-3230: Use a regular
assertinstead of unittest-styleassertTrue
3232-3246: Unnecessary list comprehension
3283-3283: Use a regular
assertinstead of unittest-styleassertEqual
3285-3285: Use a regular
assertinstead of unittest-styleassertIn
3288-3288: Use a regular
assertinstead of unittest-styleassertTrue
3319-3319: Use a regular
assertinstead of unittest-styleassertEqual
3321-3321: Use a regular
assertinstead of unittest-styleassertIn
3324-3324: Use a regular
assertinstead of unittest-styleassertTrue
3326-3336: Unnecessary list comprehension
3368-3368: Use a regular
assertinstead of unittest-styleassertTrue
3372-3372: Use a regular
assertinstead of unittest-styleassertNotIn
3373-3373: Use a regular
assertinstead of unittest-styleassertTrue
3374-3374: Use a regular
assertinstead of unittest-styleassertTrue
3376-3385: Unnecessary list comprehension
3410-3410: Use a regular
assertinstead of unittest-styleassertTrue
3413-3415: Unnecessary open mode parameters
3415-3415: Unnecessary open mode parameters
3418-3418: Use a regular
assertinstead of unittest-styleassertDictEqual
3436-3436: Use a regular
assertinstead of unittest-styleassertTrue
3439-3441: Unnecessary open mode parameters
3441-3441: Unnecessary open mode parameters
3444-3444: Use a regular
assertinstead of unittest-styleassertDictEqual
3462-3462: Use a regular
assertinstead of unittest-styleassertTrue
3465-3467: Unnecessary open mode parameters
3467-3467: Unnecessary open mode parameters
3470-3470: Use a regular
assertinstead of unittest-styleassertDictEqual
3475-3475: Local variable
resultis assigned to but never used
3488-3488: Use a regular
assertinstead of unittest-styleassertTrue
3491-3493: Unnecessary open mode parameters
3493-3493: Unnecessary open mode parameters
3496-3496: Use a regular
assertinstead of unittest-styleassertDictEqual
3500-3500: Use triple double quotes
"""
3500-3500: First line should end with a period, question mark, or exclamation point
3516-3516: Use a regular
assertinstead of unittest-styleassertIn
3517-3517: Use a regular
assertinstead of unittest-styleassertIn
3524-3525: Explicitly concatenated string should be implicitly concatenated
3529-3529: Use a regular
assertinstead of unittest-styleassertEqual
3557-3557: Use a regular
assertinstead of unittest-styleassertTrue
3562-3562: Use a regular
assertinstead of unittest-styleassertTrue
3579-3579: Use a regular
assertinstead of unittest-styleassertIn
3611-3611: Use a regular
assertinstead of unittest-styleassertIn
3612-3612: Use a regular
assertinstead of unittest-styleassertIn
3621-3622: Explicitly concatenated string should be implicitly concatenated
3626-3626: Use a regular
assertinstead of unittest-styleassertEqual
3641-3641: Use a regular
assertinstead of unittest-styleassertTrue
3641-3641: Unnecessary list comprehension
3642-3642: Use a regular
assertinstead of unittest-styleassertTrue
3644-3648: Unnecessary list comprehension
3651-3651: Use a regular
assertinstead of unittest-styleassertIn
3652-3652: Use a regular
assertinstead of unittest-styleassertIn
3656-3656: Use a regular
assertinstead of unittest-styleassertTrue
3657-3657: Use a regular
assertinstead of unittest-styleassertTrue
3674-3674: Use a regular
assertinstead of unittest-styleassertTrue
3674-3674: Unnecessary list comprehension
3675-3675: Use a regular
assertinstead of unittest-styleassertTrue
3677-3682: Unnecessary list comprehension
3685-3685: Use a regular
assertinstead of unittest-styleassertIn
3686-3686: Use a regular
assertinstead of unittest-styleassertIn
3690-3690: Use a regular
assertinstead of unittest-styleassertTrue
3691-3691: Use a regular
assertinstead of unittest-styleassertTrue
3699-3699: Use a regular
assertinstead of unittest-styleassertIn
3706-3706: Use a regular
assertinstead of unittest-styleassertNotIn
3707-3707: Use a regular
assertinstead of unittest-styleassertFalse
3711-3711: Call
endswithonce with atuple
3717-3717: First line should end with a period, question mark, or exclamation point
3744-3744: Use a regular
assertinstead of unittest-styleassertIn
3749-3749: Use a regular
assertinstead of unittest-styleassertIn
3752-3752: Use a regular
assertinstead of unittest-styleassertEqual
3753-3753: Use a regular
assertinstead of unittest-styleassertEqual
3759-3759: Use a regular
assertinstead of unittest-styleassertTrue
3788-3788: Use a regular
assertinstead of unittest-styleassertIn
3793-3793: Use a regular
assertinstead of unittest-styleassertIn
3794-3794: Use a regular
assertinstead of unittest-styleassertEqual
3795-3795: Use a regular
assertinstead of unittest-styleassertEqual
3801-3801: Use a regular
assertinstead of unittest-styleassertTrue
3851-3851: Use a regular
assertinstead of unittest-styleassertTrue
3858-3858: Use a regular
assertinstead of unittest-styleassertTrue
3861-3861: Use a regular
assertinstead of unittest-styleassertTrue
3866-3866: Use a regular
assertinstead of unittest-styleassertNotIn
3891-3891: Use a regular
assertinstead of unittest-styleassertNotIn
3896-3896: Use a regular
assertinstead of unittest-styleassertNotIn
3899-3899: Use a regular
assertinstead of unittest-styleassertTrue
3902-3902: Use a regular
assertinstead of unittest-styleassertFalse
3903-3903: Unnecessary list comprehension
3905-3905: Use a regular
assertinstead of unittest-styleassertTrue
3906-3906: Use a regular
assertinstead of unittest-styleassertTrue
3938-3938: Use a regular
assertinstead of unittest-styleassertIn
3943-3943: Use a regular
assertinstead of unittest-styleassertIn
3944-3944: Use a regular
assertinstead of unittest-styleassertTrue
3947-3947: Use a regular
assertinstead of unittest-styleassertTrue
3949-3957: Unnecessary list comprehension
3960-3960: Use a regular
assertinstead of unittest-styleassertTrue
3966-3966: Use a regular
assertinstead of unittest-styleassertTrue
3995-3995: Use a regular
assertinstead of unittest-styleassertTrue
3998-3998: Use a regular
assertinstead of unittest-styleassertTrue
4019-4019: Use a regular
assertinstead of unittest-styleassertTrue
4019-4019: Unnecessary list comprehension
4020-4020: Use a regular
assertinstead of unittest-styleassertTrue
4022-4027: Unnecessary list comprehension
4030-4030: Use a regular
assertinstead of unittest-styleassertIn
4035-4035: Use a regular
assertinstead of unittest-styleassertIn
4036-4036: Use a regular
assertinstead of unittest-styleassertTrue
4038-4045: Unnecessary list comprehension
4048-4048: Use a regular
assertinstead of unittest-styleassertTrue
4049-4049: Use a regular
assertinstead of unittest-styleassertTrue
4056-4056: Use a regular
assertinstead of unittest-styleassertIn
4063-4063: Use a regular
assertinstead of unittest-styleassertNotIn
4063-4063: f-string without any placeholders
4064-4064: Use a regular
assertinstead of unittest-styleassertFalse
4085-4085: Use a regular
assertinstead of unittest-styleassertTrue
4088-4088: Use a regular
assertinstead of unittest-styleassertFalse
4091-4091: Use a regular
assertinstead of unittest-styleassertFalse
4101-4101: First line should end with a period, question mark, or exclamation point
4118-4118: Use a regular
assertinstead of unittest-styleassertEqual
4129-4129: Use a regular
assertinstead of unittest-styleassertIn
4133-4133: Use a regular
assertinstead of unittest-styleassertIn
4137-4137: Use a regular
assertinstead of unittest-styleassertIn
4142-4142: Use a regular
assertinstead of unittest-styleassertIn
4147-4147: Use a regular
assertinstead of unittest-styleassertIn
4152-4152: Use a regular
assertinstead of unittest-styleassertIn
4157-4157: Use a regular
assertinstead of unittest-styleassertIn
4163-4163: Use a regular
assertinstead of unittest-styleassertNotIn
4169-4169: Use a regular
assertinstead of unittest-styleassertIn
4170-4170: Use a regular
assertinstead of unittest-styleassertIn
4175-4175: Use a regular
assertinstead of unittest-styleassertIn
4211-4211: Use a regular
assertinstead of unittest-styleassertEqual
4229-4229: Use a regular
assertinstead of unittest-styleassertIn
4233-4233: Use a regular
assertinstead of unittest-styleassertIn
4237-4237: Use a regular
assertinstead of unittest-styleassertIn
4242-4242: Use a regular
assertinstead of unittest-styleassertFalse
4254-4254: Use a regular
assertinstead of unittest-styleassertIn
4260-4260: Use a regular
assertinstead of unittest-styleassertEqual
4264-4264: First line should end with a period, question mark, or exclamation point
4277-4277: Use a regular
assertinstead of unittest-styleassertTrue
4280-4280: Use a regular
assertinstead of unittest-styleassertIn
4288-4288: Use a regular
assertinstead of unittest-styleassertEqual
4306-4306: Use a regular
assertinstead of unittest-styleassertTrue
4311-4311: Use a regular
assertinstead of unittest-styleassertIn
4319-4319: Use a regular
assertinstead of unittest-styleassertEqual
4335-4335: Use a regular
assertinstead of unittest-styleassertFalse
4338-4338: Use a regular
assertinstead of unittest-styleassertIsInstance
4339-4339: Use a regular
assertinstead of unittest-styleassertIn
4348-4348: Use a regular
assertinstead of unittest-styleassertTrue
4349-4349: Use a regular
assertinstead of unittest-styleassertIn
4357-4357: Use a regular
assertinstead of unittest-styleassertEqual
4371-4371: Use a regular
assertinstead of unittest-styleassertTrue
4371-4371: Unnecessary list comprehension
4372-4372: Use a regular
assertinstead of unittest-styleassertTrue
4374-4379: Unnecessary list comprehension
4382-4382: Use a regular
assertinstead of unittest-styleassertTrue
4383-4383: Use a regular
assertinstead of unittest-styleassertIn
4391-4391: Use a regular
assertinstead of unittest-styleassertEqual
4401-4401: Use a regular
assertinstead of unittest-styleassertIsInstance
4402-4402: Use a regular
assertinstead of unittest-styleassertIn
4413-4413: f-string without any placeholders
4417-4417: f-string without any placeholders
4432-4432: Use a regular
assertinstead of unittest-styleassertTrue
4438-4438: Use a regular
assertinstead of unittest-styleassertEqual
4440-4440: Use a regular
assertinstead of unittest-styleassertFalse
4452-4452: Use a regular
assertinstead of unittest-styleassertTrue
4455-4455: Use a regular
assertinstead of unittest-styleassertIn
4466-4466: Use a regular
assertinstead of unittest-styleassertEqual
4482-4482: Use a regular
assertinstead of unittest-styleassertTrue
4485-4485: Use a regular
assertinstead of unittest-styleassertFalse
4492-4492: Use a regular
assertinstead of unittest-styleassertEqual
4508-4508: Use a regular
assertinstead of unittest-styleassertTrue
4509-4509: Use a regular
assertinstead of unittest-styleassertIn
4518-4518: Use a regular
assertinstead of unittest-styleassertEqual
4541-4541: Use a regular
assertinstead of unittest-styleassertTrue
4541-4541: f-string without any placeholders
4542-4542: f-string without any placeholders
4543-4543: f-string without any placeholders
4544-4544: Use a regular
assertinstead of unittest-styleassertEqual
4548-4548: First line should end with a period, question mark, or exclamation point
4555-4555: Use a regular
assertinstead of unittest-styleassertIn
4556-4556: Use a regular
assertinstead of unittest-styleassertEqual
4561-4561: Use a regular
assertinstead of unittest-styleassertIn
4562-4562: Use a regular
assertinstead of unittest-styleassertEqual
4566-4566: Use a regular
assertinstead of unittest-styleassertFalse
4567-4567: Use a regular
assertinstead of unittest-styleassertEqual
4573-4573: Use a regular
assertinstead of unittest-styleassertIn
4574-4574: Use a regular
assertinstead of unittest-styleassertEqualtests/test_input.py (413)
1-1: Missing docstring in public module
1-30: Import block is un-sorted or un-formatted
30-30: Missing docstring in public function
54-54: Missing blank line before section ("Args")
74-74: Do not perform function call
DummySpeciesin argument defaults; instead, perform the call within the function, or read the default from a module-level singleton variable
81-85: Prefer
next(...)over single element slice
102-102: First line should end with a period, question mark, or exclamation point
166-166: Avoid quadratic list summation
167-169: Avoid quadratic list summation
466-466: Call
endswithonce with atuple
480-480: Use a regular
assertinstead of unittest-styleassertEqual
484-484: Use a regular
assertinstead of unittest-styleassertEqual
487-487: Use a regular
assertinstead of unittest-styleassertEqual
488-488: Use a regular
assertinstead of unittest-styleassertEqual
489-489: Use a regular
assertinstead of unittest-styleassertEqual
490-490: Use a regular
assertinstead of unittest-styleassertEqual
491-491: Use a regular
assertinstead of unittest-styleassertEqual
492-492: Use a regular
assertinstead of unittest-styleassertEqual
493-493: Use a regular
assertinstead of unittest-styleassertEqual
494-494: Use a regular
assertinstead of unittest-styleassertEqual
495-495: Use a regular
assertinstead of unittest-styleassertEqual
496-496: Use a regular
assertinstead of unittest-styleassertEqual
497-497: Use a regular
assertinstead of unittest-styleassertEqual
498-498: Use a regular
assertinstead of unittest-styleassertEqual
499-499: Use a regular
assertinstead of unittest-styleassertEqual
500-500: Use a regular
assertinstead of unittest-styleassertEqual
501-501: Use a regular
assertinstead of unittest-styleassertEqual
502-502: Use a regular
assertinstead of unittest-styleassertEqual
503-503: Use a regular
assertinstead of unittest-styleassertEqual
504-504: Use a regular
assertinstead of unittest-styleassertEqual
507-507: Use a regular
assertinstead of unittest-styleassertEqual
508-508: Use a regular
assertinstead of unittest-styleassertEqual
509-509: Use a regular
assertinstead of unittest-styleassertEqual
510-510: Use a regular
assertinstead of unittest-styleassertEqual
511-511: Use a regular
assertinstead of unittest-styleassertEqual
512-512: Use a regular
assertinstead of unittest-styleassertEqual
526-526: Use a regular
assertinstead of unittest-styleassertEqual
530-530: First line should end with a period, question mark, or exclamation point
554-554: Use a regular
assertinstead of unittest-styleassertEqual
573-573: First line should end with a period, question mark, or exclamation point
574-574: Use a regular
assertinstead of unittest-styleassertEqual
575-575: Use a regular
assertinstead of unittest-styleassertEqual
576-576: Use a regular
assertinstead of unittest-styleassertEqual
577-577: Use a regular
assertinstead of unittest-styleassertEqual
578-578: Use a regular
assertinstead of unittest-styleassertEqual
579-579: Use a regular
assertinstead of unittest-styleassertEqual
580-580: Use a regular
assertinstead of unittest-styleassertEqual
581-581: Use a regular
assertinstead of unittest-styleassertEqual
582-582: Use a regular
assertinstead of unittest-styleassertEqual
585-585: First line should end with a period, question mark, or exclamation point
617-617: Use a regular
assertinstead of unittest-styleassertNotEqual
629-629: Use a regular
assertinstead of unittest-styleassertEqual
635-635: First line should end with a period, question mark, or exclamation point
675-675: Use a regular
assertinstead of unittest-styleassertEqual
679-679: Use a regular
assertinstead of unittest-styleassertDictEqual
683-683: First line should end with a period, question mark, or exclamation point
700-700: Use a regular
assertinstead of unittest-styleassertEqual
704-704: Use a regular
assertinstead of unittest-styleassertEqual
707-707: Use a regular
assertinstead of unittest-styleassertEqual
708-708: Use a regular
assertinstead of unittest-styleassertEqual
709-709: Use a regular
assertinstead of unittest-styleassertEqual
710-710: Use a regular
assertinstead of unittest-styleassertCountEqual
727-727: f-string without any placeholders
727-728: Explicitly concatenated string should be implicitly concatenated
757-757: Use a regular
assertinstead of unittest-styleassertEqual
761-761: Use a regular
assertinstead of unittest-styleassertEqual
764-764: Use a regular
assertinstead of unittest-styleassertEqual
765-765: Use a regular
assertinstead of unittest-styleassertEqual
772-773: Multi-line docstring closing quotes should be on a separate line
772-773: First line should end with a period, question mark, or exclamation point
813-813: Use a regular
assertinstead of unittest-styleassertEqual
819-819: First line should end with a period, question mark, or exclamation point
828-828: Use a regular
assertinstead of unittest-styleassertEqual
834-834: Use a regular
assertinstead of unittest-styleassertNotEqual
835-835: Use a regular
assertinstead of unittest-styleassertEqual
849-849: Use a regular
assertinstead of unittest-styleassertNotEqual
850-850: Use a regular
assertinstead of unittest-styleassertEqual
884-884: Use a regular
assertinstead of unittest-styleassertIn
885-885: Use a regular
assertinstead of unittest-styleassertNotEqual
893-893: Use a regular
assertinstead of unittest-styleassertIn
894-894: Use a regular
assertinstead of unittest-styleassertIn
896-896: Use a regular
assertinstead of unittest-styleassertIn
899-899: First line should end with a period, question mark, or exclamation point
908-908: Use a regular
assertinstead of unittest-styleassertEqual
913-913: Use a regular
assertinstead of unittest-styleassertNotEqual
914-914: Use a regular
assertinstead of unittest-styleassertEqual
924-924: First line should end with a period, question mark, or exclamation point
934-934: Use a regular
assertinstead of unittest-styleassertEqual
938-938: Use a regular
assertinstead of unittest-styleassertEqual
946-946: Use a regular
assertinstead of unittest-styleassertNotEqual
947-947: Use a regular
assertinstead of unittest-styleassertEqual
955-955: f-string without any placeholders
955-956: Explicitly concatenated string should be implicitly concatenated
982-982: Use a regular
assertinstead of unittest-styleassertEqual
986-986: Use a regular
assertinstead of unittest-styleassertEqual
994-994: Use a regular
assertinstead of unittest-styleassertNotEqual
995-995: Use a regular
assertinstead of unittest-styleassertEqual
1002-1002: First line should end with a period, question mark, or exclamation point
1014-1014: Use a regular
assertinstead of unittest-styleassertEqual
1019-1019: Use a regular
assertinstead of unittest-styleassertNotEqual
1021-1021: Use a regular
assertinstead of unittest-styleassertEqual
1022-1022: Use a regular
assertinstead of unittest-styleassertEqual
1026-1026: Use a regular
assertinstead of unittest-styleassertEqual
1029-1029: First line should end with a period, question mark, or exclamation point
1037-1037: Use a regular
assertinstead of unittest-styleassertEqual
1039-1039: Single quotes found but double quotes preferred
1039-1039: Single quotes found but double quotes preferred
1044-1044: No blank lines allowed after function docstring (found 1)
1044-1044: First line should end with a period, question mark, or exclamation point
1069-1069: Use a regular
assertinstead of unittest-styleassertFalse
1079-1079: Use a regular
assertinstead of unittest-styleassertEqual
1126-1126: Use a regular
assertinstead of unittest-styleassertEqual
1159-1159: Use a regular
assertinstead of unittest-styleassertEqual
1184-1184: Comment contains ambiguous
–(EN DASH). Did you mean-(HYPHEN-MINUS)?
1218-1218: Use a regular
assertinstead of unittest-styleassertFalse
1220-1220: Use a regular
assertinstead of unittest-styleassertEqual
1221-1221: Use a regular
assertinstead of unittest-styleassertEqual
1224-1224: Use a regular
assertinstead of unittest-styleassertEqual
1242-1242: Line too long (261 > 107)
1244-1244: Use a regular
assertinstead of unittest-styleassertTrue
1245-1245: Use a regular
assertinstead of unittest-styleassertFalse
1247-1247: Use a regular
assertinstead of unittest-styleassertEqual
1250-1250: Use a regular
assertinstead of unittest-styleassertEqual
1252-1252: Use a regular
assertinstead of unittest-styleassertEqual
1255-1255: Use a regular
assertinstead of unittest-styleassertEqual
1256-1256: Use a regular
assertinstead of unittest-styleassertEqual
1266-1266: Use a regular
assertinstead of unittest-styleassertEqual
1269-1269: Use a regular
assertinstead of unittest-styleassertEqual
1270-1270: Use a regular
assertinstead of unittest-styleassertEqual
1274-1274: Use a regular
assertinstead of unittest-styleassertTrue
1281-1281: Use a regular
assertinstead of unittest-styleassertFalse
1282-1282: Use a regular
assertinstead of unittest-styleassertTrue
1283-1283: Use a regular
assertinstead of unittest-styleassertTrue
1286-1286: First line should end with a period, question mark, or exclamation point
1292-1292: Use a regular
assertinstead of unittest-styleassertEqual
1293-1293: Use a regular
assertinstead of unittest-styleassertEqual
1297-1297: Use a regular
assertinstead of unittest-styleassertEqual
1306-1306: Use a regular
assertinstead of unittest-styleassertEqual
1307-1307: Use a regular
assertinstead of unittest-styleassertEqual
1311-1311: Use a regular
assertinstead of unittest-styleassertEqual
1320-1320: Use a regular
assertinstead of unittest-styleassertEqual
1321-1321: Use a regular
assertinstead of unittest-styleassertEqual
1324-1324: Use a regular
assertinstead of unittest-styleassertEqual
1339-1339: Use a regular
assertinstead of unittest-styleassertEqual
1350-1350: Use a regular
assertinstead of unittest-styleassertEqual
1357-1357: Use a regular
assertinstead of unittest-styleassertDictEqual
1382-1382: Use a regular
assertinstead of unittest-styleassertDictEqual
1456-1456: Use a regular
assertinstead of unittest-styleassertEqual
1499-1499: Use a regular
assertinstead of unittest-styleassertEqual
1500-1500: Use a regular
assertinstead of unittest-styleassertAlmostEqual
1501-1501: Use a regular
assertinstead of unittest-styleassertIn
1502-1502: Use a regular
assertinstead of unittest-styleassertEqual
1542-1542: Use a regular
assertinstead of unittest-styleassertEqual
1543-1543: Use a regular
assertinstead of unittest-styleassertAlmostEqual
1544-1544: Use a regular
assertinstead of unittest-styleassertIn
1545-1545: Use a regular
assertinstead of unittest-styleassertIn
1546-1546: Use a regular
assertinstead of unittest-styleassertEqual
1547-1547: Use a regular
assertinstead of unittest-styleassertEqual
1550-1550: First line should end with a period, question mark, or exclamation point
1555-1555: Use a regular
assertinstead of unittest-styleassertEqual
1558-1558: First line should end with a period, question mark, or exclamation point
1571-1572: Use a single
withstatement with multiple contexts instead of nestedwithstatements
1579-1579: Use a regular
assertinstead of unittest-styleassertTrue
1607-1607: Implicitly concatenated string literals on one line
1623-1623: Implicitly concatenated string literals on one line
1632-1632: Use a regular
assertinstead of unittest-styleassertTrue
1634-1634: Use a regular
assertinstead of unittest-styleassertEqual
1637-1637: Use a regular
assertinstead of unittest-styleassertEqual
1641-1641: Use a regular
assertinstead of unittest-styleassertEqual
1643-1643: Use a regular
assertinstead of unittest-styleassertEqual
1667-1667: Use a regular
assertinstead of unittest-styleassertTrue
1669-1669: Use a regular
assertinstead of unittest-styleassertEqual
1672-1672: Use a regular
assertinstead of unittest-styleassertEqual
1676-1676: Use a regular
assertinstead of unittest-styleassertNotEqual
1680-1680: Use a regular
assertinstead of unittest-styleassertEqual
1702-1702: Use a regular
assertinstead of unittest-styleassertFalse
1724-1724: Use a regular
assertinstead of unittest-styleassertEqual
1728-1728: Use a regular
assertinstead of unittest-styleassertEqual
1731-1731: Use a regular
assertinstead of unittest-styleassertEqual
1736-1736: Use a regular
assertinstead of unittest-styleassertFalse
1737-1737: Use a regular
assertinstead of unittest-styleassertTrue
1738-1738: Use a regular
assertinstead of unittest-styleassertTrue
1740-1740: Use a regular
assertinstead of unittest-styleassertTrue
1741-1741: Use a regular
assertinstead of unittest-styleassertFalse
1742-1742: Use a regular
assertinstead of unittest-styleassertTrue
1776-1776: Use a regular
assertinstead of unittest-styleassertEqual
1780-1780: Use a regular
assertinstead of unittest-styleassertEqual
1800-1801: Use a single
withstatement with multiple contexts instead of nestedwithstatements
1948-1948: Use a regular
assertinstead of unittest-styleassertTrue
1979-1979: f-string without any placeholders
1979-1980: Explicitly concatenated string should be implicitly concatenated
1986-1986: Use a regular
assertinstead of unittest-styleassertTrue
1990-1990: Use a regular
assertinstead of unittest-styleassertEqual
1994-1994: Use a regular
assertinstead of unittest-styleassertEqual
2027-2027: Use a regular
assertinstead of unittest-styleassertTrue
2043-2043: Use a regular
assertinstead of unittest-styleassertTrue
2048-2048: Use a regular
assertinstead of unittest-styleassertTrue
2054-2054: Use a regular
assertinstead of unittest-styleassertFalse
2090-2090: Use a regular
assertinstead of unittest-styleassertTrue
2091-2091: Use a regular
assertinstead of unittest-styleassertTrue
2095-2095: Use a regular
assertinstead of unittest-styleassertEqual
2099-2099: Use a regular
assertinstead of unittest-styleassertEqual
2127-2127: Use a regular
assertinstead of unittest-styleassertEqual
2132-2132: First line should end with a period, question mark, or exclamation point
2138-2139: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2146-2146: Use
key in dictinstead ofkey in dict.keys()
2147-2147: Use a regular
assertinstead of unittest-styleassertTrue
2148-2148: Use a regular
assertinstead of unittest-styleassertTrue
2149-2149: Use a regular
assertinstead of unittest-styleassertTrue
2150-2150: Use a regular
assertinstead of unittest-styleassertTrue
2152-2152: Use a regular
assertinstead of unittest-styleassertTrue
2153-2153: Use a regular
assertinstead of unittest-styleassertTrue
2197-2197: Use a regular
assertinstead of unittest-styleassertTrue
2199-2199: Use a regular
assertinstead of unittest-styleassertEqual
2202-2202: Use a regular
assertinstead of unittest-styleassertEqual
2207-2207: Use a regular
assertinstead of unittest-styleassertEqual
2231-2231: Use a regular
assertinstead of unittest-styleassertTrue
2233-2233: Use a regular
assertinstead of unittest-styleassertEqual
2236-2236: Use a regular
assertinstead of unittest-styleassertEqual
2241-2241: Use a regular
assertinstead of unittest-styleassertEqual
2262-2262: Use a regular
assertinstead of unittest-styleassertTrue
2274-2274: Use a regular
assertinstead of unittest-styleassertTrue
2275-2275: Use a regular
assertinstead of unittest-styleassertTrue
2276-2276: Use a regular
assertinstead of unittest-styleassertTrue
2278-2278: Use a regular
assertinstead of unittest-styleassertTrue
2279-2279: Use a regular
assertinstead of unittest-styleassertTrue
2304-2304: Use a regular
assertinstead of unittest-styleassertEqual
2310-2310: Use a regular
assertinstead of unittest-styleassertEqual
2315-2315: Use a regular
assertinstead of unittest-styleassertEqual
2338-2339: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2361-2362: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2389-2390: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2418-2419: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2438-2438: Use a regular
assertinstead of unittest-styleassertTrue
2439-2439: Use a regular
assertinstead of unittest-styleassertTrue
2442-2442: Use a regular
assertinstead of unittest-styleassertTrue
2445-2445: Use a regular
assertinstead of unittest-styleassertTrue
2450-2450: Use a regular
assertinstead of unittest-styleassertTrue
2453-2453: Use a regular
assertinstead of unittest-styleassertTrue
2458-2459: Use a single
withstatement with multiple contexts instead of nestedwithstatements
2465-2465: Use a regular
assertinstead of unittest-styleassertEqual
2480-2480: First line should end with a period, question mark, or exclamation point
2500-2500: Use a regular
assertinstead of unittest-styleassertEqual
2501-2501: Use
key in dictinstead ofkey in dict.keys()
2555-2555: Use a regular
assertinstead of unittest-styleassertNotEqual
2558-2558: Use a regular
assertinstead of unittest-styleassertDictEqual
2570-2570: Use a regular
assertinstead of unittest-styleassertTrue
2577-2577: Use a regular
assertinstead of unittest-styleassertDictEqual
2581-2581: Use a regular
assertinstead of unittest-styleassertDictEqual
2592-2592: Use
pytest.raisesinstead of unittest-styleassertRaises
2598-2598: Use a regular
assertinstead of unittest-styleassertIn
2623-2623: Use a regular
assertinstead of unittest-styleassertEqual
2624-2626: Prefer
next(...)over single element slice
2627-2627: Prefer
next(...)over single element slice
2631-2631: Use a regular
assertinstead of unittest-styleassertFalse
2650-2650: Implicitly concatenated string literals on one line
2653-2653: Implicitly concatenated string literals on one line
2656-2656: Implicitly concatenated string literals on one line
2660-2660: Implicitly concatenated string literals on one line
2663-2663: Implicitly concatenated string literals on one line
2666-2666: Implicitly concatenated string literals on one line
2669-2669: Implicitly concatenated string literals on one line
2680-2680: Implicitly concatenated string literals on one line
2693-2693: Use a regular
assertinstead of unittest-styleassertTrue
2695-2695: Use a regular
assertinstead of unittest-styleassertEqual
2699-2699: Use a regular
assertinstead of unittest-styleassertEqual
2703-2703: Use a regular
assertinstead of unittest-styleassertNotEqual
2707-2707: Use a regular
assertinstead of unittest-styleassertTrue
2709-2709: Use a regular
assertinstead of unittest-styleassertEqual
2713-2713: Use a regular
assertinstead of unittest-styleassertEqual
2716-2716: Use a regular
assertinstead of unittest-styleassertEqual
2758-2758: Use a regular
assertinstead of unittest-styleassertTrue
2761-2761: Use a regular
assertinstead of unittest-styleassertFalse
2763-2763: Use a regular
assertinstead of unittest-styleassertDictEqual
2768-2768: Use a regular
assertinstead of unittest-styleassertDictEqual
2777-2777: Use
pytest.raisesinstead of unittest-styleassertRaises
2783-2783: Use a regular
assertinstead of unittest-styleassertIn
2824-2824: Use a regular
assertinstead of unittest-styleassertTrue
2827-2827: Use a regular
assertinstead of unittest-styleassertFalse
2828-2828: Use a regular
assertinstead of unittest-styleassertFalse
2829-2829: Use a regular
assertinstead of unittest-styleassertTrue
2830-2830: Use a regular
assertinstead of unittest-styleassertFalse
2835-2835: First line should end with a period, question mark, or exclamation point
2860-2860: Use a regular
assertinstead of unittest-styleassertTrue
2869-2869: Use a regular
assertinstead of unittest-styleassertEqual
2884-2884: Use a regular
assertinstead of unittest-styleassertEqual
2908-2908: Use a regular
assertinstead of unittest-styleassertEqual
2914-2914: First line should end with a period, question mark, or exclamation point
2932-2932: Use a regular
assertinstead of unittest-styleassertTrue
2943-2943: Use a regular
assertinstead of unittest-styleassertEqual
2955-2955: Use a regular
assertinstead of unittest-styleassertEqual
2961-2961: Use a regular
assertinstead of unittest-styleassertFalse
2964-2964: Use a regular
assertinstead of unittest-styleassertTrue
2983-2983: Use a regular
assertinstead of unittest-styleassertEqual
2989-2989: First line should end with a period, question mark, or exclamation point
3006-3006: Use a regular
assertinstead of unittest-styleassertTrue
3019-3019: Use a regular
assertinstead of unittest-styleassertEqual
3030-3030: Use a regular
assertinstead of unittest-styleassertEqual
3036-3036: Use a regular
assertinstead of unittest-styleassertFalse
3039-3039: Use a regular
assertinstead of unittest-styleassertTrue
3056-3056: Use a regular
assertinstead of unittest-styleassertEqual
3062-3062: First line should end with a period, question mark, or exclamation point
3080-3080: Use a regular
assertinstead of unittest-styleassertTrue
3091-3091: Use a regular
assertinstead of unittest-styleassertEqual
3105-3105: Use a regular
assertinstead of unittest-styleassertFalse
3106-3106: Use a regular
assertinstead of unittest-styleassertTrue
3131-3131: Use a regular
assertinstead of unittest-styleassertEqual
3136-3136: First line should end with a period, question mark, or exclamation point
3161-3161: Use a regular
assertinstead of unittest-styleassertEqual
3191-3191: Use a regular
assertinstead of unittest-styleassertFalse
3204-3204: Use a regular
assertinstead of unittest-styleassertFalse
3206-3206: Use a regular
assertinstead of unittest-styleassertEqual
3234-3234: Use a regular
assertinstead of unittest-styleassertTrue
3236-3245: Unnecessary list comprehension
3237-3237: Unnecessary list comprehension
3251-3251: Use a regular
assertinstead of unittest-styleassertEqual
3252-3252: Use a regular
assertinstead of unittest-styleassertFalse
3253-3253: Use a regular
assertinstead of unittest-styleassertTrue
3258-3258: Use a regular
assertinstead of unittest-styleassertFalse
3259-3259: Use a regular
assertinstead of unittest-styleassertEqual
3263-3263: Use a regular
assertinstead of unittest-styleassertFalse
3265-3274: Unnecessary list comprehension
3266-3266: Unnecessary list comprehension
3280-3280: Use a regular
assertinstead of unittest-styleassertEqual
3281-3281: Use a regular
assertinstead of unittest-styleassertFalse
3282-3282: Use a regular
assertinstead of unittest-styleassertTrue
3307-3307: Use a regular
assertinstead of unittest-styleassertEqual
3311-3311: Use a regular
assertinstead of unittest-styleassertFalse
3313-3322: Unnecessary list comprehension
3314-3314: Unnecessary list comprehension
3328-3328: Use a regular
assertinstead of unittest-styleassertEqual
3329-3329: Use a regular
assertinstead of unittest-styleassertTrue
3330-3330: Use a regular
assertinstead of unittest-styleassertTrue
3333-3333: First line should end with a period, question mark, or exclamation point
3340-3340: Use a regular
assertinstead of unittest-styleassertEqual
3341-3341: Single quotes found but double quotes preferred
3341-3341: Single quotes found but double quotes preferred
3341-3341: Single quotes found but double quotes preferred
3342-3342: Single quotes found but double quotes preferred
3342-3342: Single quotes found but double quotes preferred
3352-3352: Use a regular
assertinstead of unittest-styleassertEqual
3355-3355: f-string without any placeholders
3356-3356: f-string without any placeholders
3357-3357: f-string without any placeholders
3358-3358: f-string without any placeholders
3361-3361: Use a regular
assertinstead of unittest-styleassertEqual
3362-3362: Single quotes found but double quotes preferred
3362-3362: Single quotes found but double quotes preferred
3362-3362: Single quotes found but double quotes preferred
3363-3363: Single quotes found but double quotes preferred
3363-3363: Single quotes found but double quotes preferred
3369-3369: First line should end with a period, question mark, or exclamation point
3385-3385: Use a regular
assertinstead of unittest-styleassertTrue
3399-3399: Use a regular
assertinstead of unittest-styleassertEqual
3408-3408: Use a regular
assertinstead of unittest-styleassertTrue
3446-3446: Use a regular
assertinstead of unittest-styleassertEqual
3454-3454: No whitespaces allowed surrounding docstring text
3454-3454: First line should end with a period, question mark, or exclamation point
3470-3470: Use a regular
assertinstead of unittest-styleassertTrue
3477-3477: Use a regular
assertinstead of unittest-styleassertEqual
3484-3484: Use a regular
assertinstead of unittest-styleassertTrue
3512-3512: Use a regular
assertinstead of unittest-styleassertEqual
3518-3520: First line should end with a period, question mark, or exclamation point
3529-3529: Use a regular
assertinstead of unittest-styleassertEqual
3530-3534: Prefer
next(...)over single element slice
3535-3539: Prefer
next(...)over single element slice
3557-3557: Implicitly concatenated string literals on one line
3560-3560: Implicitly concatenated string literals on one line
3563-3563: Implicitly concatenated string literals on one line
3568-3568: Use a regular
assertinstead of unittest-styleassertTrue
3570-3570: Use a regular
assertinstead of unittest-styleassertEqual
3574-3574: Use a regular
assertinstead of unittest-styleassertEqual
3577-3577: Use a regular
assertinstead of unittest-styleassertNotEqual
3594-3594: Use a regular
assertinstead of unittest-styleassertEqual
3595-3599: Prefer
next(...)over single element slice
3600-3604: Prefer
next(...)over single element slice
3607-3607: Use a regular
assertinstead of unittest-styleassertEqual
3608-3612: Prefer
next(...)over single element slice
3613-3617: Prefer
next(...)over single element slice
3622-3622: Use a regular
assertinstead of unittest-styleassertTrue
3624-3624: Use a regular
assertinstead of unittest-styleassertEqual
3627-3627: Use a regular
assertinstead of unittest-styleassertEqual
3631-3631: Use a regular
assertinstead of unittest-styleassertEqual
3665-3665: Use a regular
assertinstead of unittest-styleassertEqual
3666-3670: Prefer
next(...)over single element slice
3671-3675: Prefer
next(...)over single element slice
3687-3687: Use a regular
assertinstead of unittest-styleassertEqual
3688-3692: Prefer
next(...)over single element slice
3693-3697: Prefer
next(...)over single element slice
3718-3718: Use a regular
assertinstead of unittest-styleassertEqual
3719-3719: Use a regular
assertinstead of unittest-styleassertEqual
3723-3723: Unnecessary
listliteral passed tolist()(remove the outer call tolist())
3734-3734: Use a regular
assertinstead of unittest-styleassertEqual
3735-3739: Prefer
next(...)over single element slice
3737-3737: Prefer
next(iter(dist.defects_dict.keys()))over single element slice
3740-3744: Prefer
next(...)over single element slice
3753-3753: Use a regular
assertinstead of unittest-styleassertEqual
3756-3756: f-string without any placeholders
3757-3757: f-string without any placeholders
3758-3758: f-string without any placeholders
3759-3759: f-string without any placeholders
3766-3766: Use a regular
assertinstead of unittest-styleassertEqual
3767-3771: Prefer
next(...)over single element slice
3772-3776: Prefer
next(...)over single element slice
3780-3780: Use
pytest.raisesinstead of unittest-styleassertRaises
3787-3787: Use a regular
assertinstead of unittest-styleassertIn
3797-3797: Use a regular
assertinstead of unittest-styleassertTrue
3800-3800: Use a regular
assertinstead of unittest-styleassertFalse
3801-3801: Use a regular
assertinstead of unittest-styleassertTrue
3809-3809: Use a regular
assertinstead of unittest-styleassertTrue
3812-3812: Use a regular
assertinstead of unittest-styleassertFalse
3813-3813: Use a regular
assertinstead of unittest-styleassertTrue
3814-3814: Use a regular
assertinstead of unittest-styleassertFalse
Additional comments not posted (19)
tests/data/cp2k/vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input.inp (1)
14-14: Ensure that the system being studied requires spin-polarized calculations. If not, settingSPIN_POLARIZEDto.TRUE.may lead to unnecessary computational overhead.tests/data/cp2k/vac_1_Cd_0/Bond_Distortion_30.0%/cp2k_input_user_parameters.inp (1)
14-14: Ensure that the system being studied does not require spin-polarized calculations. If it does, settingSPIN_POLARIZEDto.FALSE.may lead to incorrect results.shakenbreak/SnB_run.sh (1)
Line range hint
1-1: The script follows best practices for shell scripting and the logic appears to be correct.README.md (1)
131-135: Ensure that the new studies added to the README are correctly formatted and the links are valid.shakenbreak/cli.py (10)
12-12: New imports fromdoped.coreanddoped.generationare added. Ensure these are necessary and used within the file to avoid unnecessary dependencies.
55-61: The loop correctly sets CLI options using a config file. Ensure thatconfig_datacontains valid parameters and that this logic does not override user-specified options unintentionally.
67-67: TheCONTEXT_SETTINGSdictionary is defined to customize the help option names. This is a good practice for improving user experience.
72-72: The docstring for thesnbcommand group is clear and concise, providing a brief description of the tool.
114-116: The new--paddingoption is added to thegeneratecommand. Ensure that this option is correctly handled in the command logic and that its default value is appropriate.
273-273: TheValueErrorraised whenmin_chargeormax_chargeis not set ensures that both options are provided together. This is a good practice for input validation.
286-286: The warning aboutchargesbeing specified in both CLI options and the config file helps prevent conflicts and ensures that the correct values are used.
304-304: The print statement informing about the defect charge states provides useful feedback to the user. Ensure that this information is accurate and helpful.
468-483: The logic for parsing bulk oxidation states is well-structured and includes a fallback mechanism if the cost of guessing oxidation states is too high. Ensure that theQueueimport is necessary and used efficiently.
577-582: The updates to theparse_defect_chargesfunction simplify the logic and improve readability. Ensure that the function handles all edge cases correctly.shakenbreak/input.py (2)
120-128: The conversion of charge keys back to integers is necessary for correct processing. This change looks good.
451-454: The update of INCAR settings withROPTis appropriate for the number of elements. This change looks good.tests/test_input.py (2)
19-19: The import statement forSpecieshas been removed. Ensure that this removal does not affect any functionality that previously relied onSpecies.
107-115: ThesetUpClassmethod initializes several class variables. Ensure that these paths and initializations are correct and necessary for the tests.tests/test_cli.py (1)
Line range hint
3976-3984: LGTM!
| @@ -12,15 +12,21 @@ | |||
| import shutil | |||
| import warnings | |||
| from importlib.metadata import version | |||
| from typing import Optional, Tuple, Type, Union | |||
| from multiprocessing import Queue | |||
There was a problem hiding this comment.
Consider using a more specific import for Queue to avoid potential namespace conflicts.
- from multiprocessing import Queue
+ from multiprocessing import Queue as MPQueueCommittable 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.
| from multiprocessing import Queue | |
| from multiprocessing import Queue as MPQueue |
| formatted_distorted_charge = ( | ||
| f"{'+' if distorted_charge > 0 else ''}{distorted_charge}" | ||
| ) | ||
| formatted_distorted_charge = f"{'+' if distorted_charge > 0 else ''}{distorted_charge}" |
There was a problem hiding this comment.
Use consistent string formatting for formatted_distorted_charge.
To maintain consistency and readability, consider using f-string formatting for the entire expression.
- formatted_distorted_charge = f"{'+' if distorted_charge > 0 else ''}{distorted_charge}"
+ formatted_distorted_charge = f"{'+' if distorted_charge > 0 else ''}{distorted_charge}"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.
| formatted_distorted_charge = f"{'+' if distorted_charge > 0 else ''}{distorted_charge}" | |
| formatted_distorted_charge = f"{'+' if distorted_charge > 0 else ''}{distorted_charge}" |
| default_incar_settings = loadfn( | ||
| os.path.join(MODULE_DIR, "../SnB_input_files/incar.yaml") | ||
| ) | ||
| default_incar_settings = loadfn(os.path.join(MODULE_DIR, "../SnB_input_files/incar.yaml")) |
There was a problem hiding this comment.
Ensure that the file path construction is robust against path traversal vulnerabilities.
- default_incar_settings = loadfn(os.path.join(MODULE_DIR, "../SnB_input_files/incar.yaml"))
+ default_incar_settings = loadfn(os.path.join(MODULE_DIR, "SnB_input_files", "incar.yaml"))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.
| default_incar_settings = loadfn(os.path.join(MODULE_DIR, "../SnB_input_files/incar.yaml")) | |
| default_incar_settings = loadfn(os.path.join(MODULE_DIR, "SnB_input_files", "incar.yaml")) |
| defect_name_wout_charge, charge_state = defect_name.rsplit( | ||
| "_", 1 | ||
| ) # `defect_name` includes charge | ||
| defect_name_wout_charge, charge_state = defect_name.rsplit("_", 1) # `defect_name` includes charge |
There was a problem hiding this comment.
Validate the split operation to ensure defect_name contains an underscore to avoid runtime errors.
+ if "_" not in defect_name:
+ raise ValueError("Expected an underscore in defect_name to split correctly.")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.
| defect_name_wout_charge, charge_state = defect_name.rsplit("_", 1) # `defect_name` includes charge | |
| if "_" not in defect_name: | |
| raise ValueError("Expected an underscore in defect_name to split correctly.") | |
| defect_name_wout_charge, charge_state = defect_name.rsplit("_", 1) # `defect_name` includes charge |
| if isinstance(distorted_distortion, str): | ||
| return f"{output_path}/{defect_species}/{distorted_distortion}" | ||
| else: | ||
| return ( | ||
| f"{output_path}/{defect_species}/Bond_Distortion_" | ||
| f"{round(distorted_distortion * 100, 1) + 0}%_from_{formatted_distorted_charge}" | ||
| ) | ||
|
|
There was a problem hiding this comment.
Consider simplifying the return statement for readability.
The return statement can be simplified by removing the redundant check for distorted_distortion.
- if isinstance(distorted_distortion, str):
- return f"{output_path}/{defect_species}/{distorted_distortion}"
+ return f"{output_path}/{defect_species}/{distorted_distortion}"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.
| if isinstance(distorted_distortion, str): | |
| return f"{output_path}/{defect_species}/{distorted_distortion}" | |
| else: | |
| return ( | |
| f"{output_path}/{defect_species}/Bond_Distortion_" | |
| f"{round(distorted_distortion * 100, 1) + 0}%_from_{formatted_distorted_charge}" | |
| ) | |
| return f"{output_path}/{defect_species}/{distorted_distortion}" |
| self.assertIn( | ||
| "Defect charge states will be set to the range: 0 – {Defect oxidation " | ||
| "Defect charge states will be set to the range: 0 - {Defect oxidation " | ||
| "state}, with a `padding = 4` on either side of this range.", | ||
| result.output, | ||
| ) |
There was a problem hiding this comment.
Convert unittest-style assertion to a regular assert statement for consistency.
- self.assertIn(
- "Defect charge states will be set to the range: 0 - {Defect oxidation state}, with a `padding = 4` on either side of this range.",
- result.output
- )
+ assert "Defect charge states will be set to the range: 0 - {Defect oxidation state}, with a `padding = 4` on either side of this range." in result.outputCommittable 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.
| self.assertIn( | |
| "Defect charge states will be set to the range: 0 – {Defect oxidation " | |
| "Defect charge states will be set to the range: 0 - {Defect oxidation " | |
| "state}, with a `padding = 4` on either side of this range.", | |
| result.output, | |
| ) | |
| assert "Defect charge states will be set to the range: 0 - {Defect oxidation state}, with a `padding = 4` on either side of this range." in result.output |
| self.assertIn( | ||
| f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ", | ||
| result.output, | ||
| ) | ||
| else: | ||
| self.assertNotIn( | ||
| f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ", | ||
| result.output, | ||
| ) | ||
| energies = loadfn(f"{self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml") | ||
| test_energies = { | ||
| "distortions": { | ||
| -0.4: -1176.28458753, | ||
| }, | ||
| "Unperturbed": -1173.02056574, | ||
| } # Using dictionary here (rather than file/string), because parsing order | ||
| # is difference on GitHub actions | ||
| self.assertEqual(test_energies, energies) |
There was a problem hiding this comment.
Convert unittest-style assertions to regular assert statements for consistency.
- self.assertIn(
- f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ",
- result.output
- )
- self.assertNotIn(
- f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ",
- result.output
- )
- self.assertEqual(test_energies, energies)
+ assert f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to " in result.output
+ assert f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to " not in result.output
+ assert test_energies == energiesCommittable 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.
| self.assertIn( | |
| f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ", | |
| result.output, | |
| ) | |
| else: | |
| self.assertNotIn( | |
| f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to ", | |
| result.output, | |
| ) | |
| energies = loadfn(f"{self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml") | |
| test_energies = { | |
| "distortions": { | |
| -0.4: -1176.28458753, | |
| }, | |
| "Unperturbed": -1173.02056574, | |
| } # Using dictionary here (rather than file/string), because parsing order | |
| # is difference on GitHub actions | |
| self.assertEqual(test_energies, energies) | |
| assert f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to " in result.output | |
| else: | |
| assert f"Moving old {self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml to " not in result.output | |
| energies = loadfn(f"{self.EXAMPLE_RESULTS}/{defect}/{defect}.yaml") | |
| test_energies = { | |
| "distortions": { | |
| -0.4: -1176.28458753, | |
| }, | |
| "Unperturbed": -1173.02056574, | |
| } # Using dictionary here (rather than file/string), because parsing order | |
| # is difference on GitHub actions | |
| assert test_energies == energies |
| for fname in os.listdir("./"): | ||
| if fname.endswith("json"): # distortion_metadata and parsed_defects_dict | ||
| os.remove(f"./{fname}") | ||
| if fname.endswith("json") or fname.endswith("png"): | ||
| os.remove(f"./{fname}") # distortion_metadata, parsed_defects_dict, left-over plots |
There was a problem hiding this comment.
Optimize the endswith method call to check multiple conditions in a single call.
- if fname.endswith("json") or fname.endswith("png"):
+ if fname.endswith(("json", "png")):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.
| for fname in os.listdir("./"): | |
| if fname.endswith("json"): # distortion_metadata and parsed_defects_dict | |
| os.remove(f"./{fname}") | |
| if fname.endswith("json") or fname.endswith("png"): | |
| os.remove(f"./{fname}") # distortion_metadata, parsed_defects_dict, left-over plots | |
| for fname in os.listdir("./"): | |
| if fname.endswith(("json", "png")): | |
| os.remove(f"./{fname}") # distortion_metadata, parsed_defects_dict, left-over plots |
| @@ -1077,12 +1076,11 @@ def test_create_vasp_input(self): | |||
| "vac_1_Cd_0/Bond_Distortion_-50.0%" | |||
| ) | |||
| kpoints = Kpoints.from_file("vac_1_Cd_0/Bond_Distortion_-50.0%/KPOINTS") | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
| self.assertEqual(kpoints.kpts, [(1, 1, 1)]) | |||
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Use a regular assert instead of unittest-style assertEqual for a more Pythonic approach.
- self.assertEqual(kpoints.kpts, [(1, 1, 1)])
+ assert kpoints.kpts == [(1, 1, 1)]Committable suggestion
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Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| self.assertEqual(kpoints.kpts, [(1, 1, 1)]) | |
| assert kpoints.kpts == [(1, 1, 1)] |
| @@ -1649,12 +1640,9 @@ def test_write_vasp_files(self): | |||
| ) # default | |||
| self.assertEqual(V_Cd_POSCAR.structure, self.V_Cd_minus0pt5_struc_rattled) | |||
| kpoints = Kpoints.from_file(f"{V_Cd_Bond_Distortion_folder}/KPOINTS") | |||
| self.assertEqual(kpoints.kpts, [[1, 1, 1]]) | |||
| self.assertEqual(kpoints.kpts, [(1, 1, 1)]) | |||
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Use a regular assert instead of unittest-style assertEqual for a more Pythonic approach.
- self.assertEqual(kpoints.kpts, [(1, 1, 1)])
+ assert kpoints.kpts == [(1, 1, 1)]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.
| self.assertEqual(kpoints.kpts, [(1, 1, 1)]) | |
| assert kpoints.kpts == [(1, 1, 1)] |
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Actionable comments posted: 2
Out of diff range and nitpick comments (4)
docs/conf.py (4)
Line range hint
72-72: Use double quotes for consistency.- nb_render_image_options = {"height": "300",} # Reduce plots size + nb_render_image_options = {"height": "300"} # Reduce plots size
Line range hint
131-131: Missing docstring in public function.Add a docstring to describe the purpose and usage of the
setupfunction.def setup(app): + """ + Configure the Sphinx application. + + Args: + app: The Sphinx application object. + """
Line range hint
132-132: Use double quotes for consistency.- app.add_config_value('myst_parser_config', { + app.add_config_value("myst_parser_config", {
Line range hint
134-134: Use double quotes for consistency.- 'auto_toc_tree_section': 'Contents', + "auto_toc_tree_section": "Contents",
Review Details
Configuration used: CodeRabbit UI
Review profile: CHILL
Files selected for processing (3)
- CHANGELOG.rst (1 hunks)
- docs/conf.py (1 hunks)
- setup.py (5 hunks)
Files skipped from review due to trivial changes (1)
- setup.py
Additional Context Used
Ruff (31)
docs/conf.py (31)
1-1: Missing docstring in public module
18-18: Single quotes found but double quotes preferred
23-23: Single quotes found but double quotes preferred
24-24: Single quotes found but double quotes preferred
25-25: Single quotes found but double quotes preferred
28-28: Single quotes found but double quotes preferred
37-37: Single quotes found but double quotes preferred
38-38: Single quotes found but double quotes preferred
39-39: Single quotes found but double quotes preferred
40-40: Single quotes found but double quotes preferred
41-41: Single quotes found but double quotes preferred
42-42: Single quotes found but double quotes preferred
43-43: Single quotes found but double quotes preferred
44-44: Single quotes found but double quotes preferred
46-46: Single quotes found but double quotes preferred
51-51: Single quotes found but double quotes preferred
51-51: Single quotes found but double quotes preferred
52-52: Single quotes found but double quotes preferred
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56-56: Single quotes found but double quotes preferred
61-61: Single quotes found but double quotes preferred
61-61: Single quotes found but double quotes preferred
61-61: Single quotes found but double quotes preferred
72-72: Single quotes found but double quotes preferred
82-82: Single quotes found but double quotes preferred
130-130: Single quotes found but double quotes preferred
131-131: Missing docstring in public function
132-132: Single quotes found but double quotes preferred
133-133: Single quotes found but double quotes preferred
134-134: Single quotes found but double quotes preferred
134-134: Single quotes found but double quotes preferred
| @@ -25,7 +25,7 @@ | |||
| author = 'Irea Mosquera-Lois, Seán R. Kavanagh' | |||
|
|
|||
| # The full version, including alpha/beta/rc tags | |||
| release = '3.3.1' | |||
| release = '3.3.3' | |||
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Use double quotes for consistency.
- release = '3.3.3'
+ release = "3.3.3"Committable suggestion
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| release = '3.3.3' | |
| release = "3.3.3" |
| v3.3.3 | ||
| ---------- | ||
| - Add ``verbose`` option to more parsing/plotting functions for better control of output detail. | ||
| - Improve effiency & robustness of oxidation state handling. | ||
| - Miscellaneous efficiency (e.g. memory reduction) and robustness updates. | ||
| - Improved GitHub Actions test efficiency. | ||
|
|
There was a problem hiding this comment.
Ensure consistency in the changelog format.
Consider adding a period at the end of each bullet point for consistency.
- - Add ``verbose`` option to more parsing/plotting functions for better control of output detail.
- - Improve effiency & robustness of oxidation state handling.
- - Miscellaneous efficiency (e.g. memory reduction) and robustness updates.
- - Improved GitHub Actions test efficiency.
+ - Add ``verbose`` option to more parsing/plotting functions for better control of output detail.
+ - Improve efficiency & robustness of oxidation state handling.
+ - Miscellaneous efficiency (e.g. memory reduction) and robustness updates.
+ - Improved GitHub Actions test efficiency.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.
| v3.3.3 | |
| ---------- | |
| - Add ``verbose`` option to more parsing/plotting functions for better control of output detail. | |
| - Improve effiency & robustness of oxidation state handling. | |
| - Miscellaneous efficiency (e.g. memory reduction) and robustness updates. | |
| - Improved GitHub Actions test efficiency. | |
| v3.3.3 | |
| ---------- | |
| - Add ``verbose`` option to more parsing/plotting functions for better control of output detail. | |
| - Improve efficiency & robustness of oxidation state handling. | |
| - Miscellaneous efficiency (e.g. memory reduction) and robustness updates. | |
| - Improved GitHub Actions test efficiency. |
Summary by CodeRabbit
New Features
verboseoption to various functions for enhanced output detail.Bug Fixes
apply_dimer_distortionfunction to ensure specific operations sequence.Documentation
Refactor
verboseparameter for conditional output.Tests
Chores