Issue #6687 Fix QueryBuilder filtering for AbstractCode #6786

adityagh006 · 2025-03-05T20:37:05Z

This PR fixes an issue in QueryBuilder where filtering for AbstractCode was not working correctly. The update ensures that queries involving AbstractCode return expected results.

Changes Made:
1.Fixed filtering logic in querybuilder.py.
2.Updated pyproject.toml accordingly.

Let me know if any additional changes are needed.

danielhollas

Thank you for the contribution @adityagh006! 👏

This will need tests, which should cover various types of codes as described in the issue. Hopefully the existing QueryBuilder tests in aiida-core/tests/orm/test_querybuilder.py can help you get started. Let us now if you need assistance!

danielhollas · 2025-03-11T00:32:17Z

src/aiida/orm/querybuilder.py

+    # value = classifiers.ormclass_type_string
+
+    # if not subclassing:
+    #     filters = {'==': value}
+    # else:
+    #     # Note: the query_type_string always ends with a dot. This ensures that "like {str}%" matches *only*
+    #     # the query type string
+    #     filters = {'like': f'{escape_for_sql_like(get_query_type_from_type_string(value))}%'}
+


Please remove all commented out code (also below)

Suggested change

# value = classifiers.ormclass_type_string

# if not subclassing:

# filters = {'==': value}

# else:

# # Note: the query_type_string always ends with a dot. This ensures that "like {str}%" matches *only*

# # the query type string

# filters = {'like': f'{escape_for_sql_like(get_query_type_from_type_string(value))}%'}

Oh, sorry for that! I forgot to remove those comments. I'll take care of it in the next update.

danielhollas · 2025-03-11T00:33:22Z

src/aiida/orm/querybuilder.py

+
    value = classifiers.ormclass_type_string

+    if value == 'data.core.code.abstract':


I think this needs a longer comment to explain this corner case. You can perhaps reuse part of the explanation from the issue.

Got it! I'll add a detailed comment explaining this corner case, incorporating relevant details from the issue.

danielhollas · 2025-04-22T23:41:08Z

Hi @adityagh006, are you still planning to work on this PR? I think the code looks good (though I haven't tested it personally) but it needs unit tests.

adityagh006 · 2025-04-23T06:49:10Z

@danielhollas! I’ve written some test cases for the AbstractCode filtering, but I’m having trouble getting them to run properly. I’ve tried a few things, but I'm not sure if it’s an environment issue or something else—I’m a bit stuck at the moment.

danielhollas · 2025-04-23T07:38:54Z

@adityagh006 no worries. Feel free to push what you have and I can have a look.

codecov · 2025-04-23T07:56:17Z

Codecov Report

Attention: Patch coverage is 50.00000% with 1 line in your changes missing coverage. Please review.

Project coverage is 78.31%. Comparing base (660fec7) to head (75c62d4).

Files with missing lines	Patch %	Lines
src/aiida/orm/querybuilder.py	50.00%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #6786      +/-   ##
==========================================
- Coverage   78.31%   78.31%   -0.00%     
==========================================
  Files         566      566              
  Lines       42762    42764       +2     
==========================================
+ Hits        33484    33485       +1     
- Misses       9278     9279       +1

☔ View full report in Codecov by Sentry.
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adityagh006 · 2025-04-23T18:18:31Z

@danielhollas! I’m currently caught up with a college assignment, but I’ll make sure to push the test cases by end of day tomorrow.

danielhollas

@adityagh006 can you please rebase this PR on latest main? It now contains some extra commits.

The logic of the new tests looks good! Just needs a couple of fixes, see my comments. Let me know if you need further help, and thanks for working through this!

danielhollas · 2025-04-26T11:49:01Z

tests/orm/test_querybuilder.py

+
+        portable_code = orm.PortableCode(
+            label='test_portable_abstract',
+            filepath_executable='/bin/bash',


I think this needs to be fixed, please look at existing tests in tests/orm/data/code/test_portable.py

Suggested change

filepath_executable='/bin/bash',

filepath_paths='/bin/bash',

danielhollas · 2025-04-26T11:53:03Z

tests/orm/test_querybuilder.py

+        when looking for AbstractCode due to a node_type mismatch.
+        """
+        # Set up test environment
+        computer = orm.Computer(


Please use an existing fixture aiida_computer_local to simplify this. You can then delete the cleanup code since the fixture does that automatically at the end of the test.

danielhollas · 2025-04-26T11:53:16Z

tests/orm/test_querybuilder.py

        qb = orm.QueryBuilder().append(orm.Data, filters={'or': [{}, {}]})
        assert qb.count() == count

+    from aiida.orm import AbstractCode, Computer, InstalledCode, PortableCode, QueryBuilder


Let's move these imports at the top of the file

danielhollas · 2025-04-26T11:56:27Z

tests/orm/test_querybuilder.py

+            # Test 1: AbstractCode query should find all code types
+            qb_abstract = orm.QueryBuilder().append(orm.AbstractCode)
+            abstract_results = qb_abstract.all(flat=True)
+            assert installed_code in abstract_results, 'InstalledCode not found with AbstractCode query'


I don't think these asserts will work, since the objects returned by the QueryBuilder will be different from the original objects that you stored, even though they point to the same DB node. I think you should compare the id of the nodes, something like

Suggested change

assert installed_code in abstract_results, 'InstalledCode not found with AbstractCode query'

abstract_ids = [code.id for code in abstract_results]

assert installed_code.id in abstract_ids, 'InstalledCode not found with AbstractCode query'

danielhollas · 2025-04-26T12:02:11Z

pyproject.toml

 'process.workflow.workfunction' = 'aiida.orm.nodes.process.workflow.workfunction:WorkFunctionNode'

+[project.entry-points.'aiida.orm']
+'core.code.abstract' = 'aiida.orm.nodes.data.code.abstract:AbstractCode'


I think this entry point should be moved to [project.entry-points.'aiida.data'] section where the other code entry points are defined.

danielhollas · 2025-04-26T12:02:22Z

pyproject.toml

 [project.entry-points.'aiida.workflows']
 'core.arithmetic.add_multiply' = 'aiida.workflows.arithmetic.add_multiply:add_multiply'
 'core.arithmetic.multiply_add' = 'aiida.workflows.arithmetic.multiply_add:MultiplyAddWorkChain'
+'core.code.abstract' = 'aiida.orm.nodes.data.code.abstract:AbstractCode'


Suggested change

'core.code.abstract' = 'aiida.orm.nodes.data.code.abstract:AbstractCode'

adityagh006 · 2025-05-01T08:35:02Z

Hi @danielhollas,
I’ve been struggling to rebase the branch and push the changes due to some virtual environment issues. As a result, I mistakenly force-pushed, which caused the PR to close.
Could you please let me know what the next steps are or if there’s anything I should do to reopen or proceed with this PR?

Apologies for the inconvenience.

danielhollas · 2025-05-01T08:39:35Z

@adityagh006 feel free to open a new one.

I can help with the rebase, but there are currently no commits in this branch so I cannot...

adityagh006 · 2025-05-05T17:30:20Z

Hi @danielhollas,

Apologies for the delay, but I’ve created a new PR for the changes. You can find it here.

Let me know if any further adjustments are needed.

adityagh006 · 2025-05-09T14:00:29Z

Hi @danielhollas,
Thanks a lot for taking the PR over and seeing it through. I really appreciate your help.
I also heard that AiiDA won’t be participating in GSoC this year—sad to hear that. I had submitted a proposal for Project #2 and was really looking forward to it, but I completely understand the situation.
Thanks again!

adityagh006 requested review from agoscinski and unkcpz as code owners March 5, 2025 20:37

adityagh006 mentioned this pull request Mar 6, 2025

QueryBuilder can't find codes when looking for AbstractCode #6687

Closed

danielhollas requested changes Mar 11, 2025

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adityagh006 force-pushed the issue-6687 branch 2 times, most recently from 607c854 to ac57010 Compare April 25, 2025 19:09

danielhollas requested changes Apr 26, 2025

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danielhollas reviewed Apr 26, 2025

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adityagh006 force-pushed the issue-6687 branch from 098d6cb to ac57010 Compare April 30, 2025 15:42

adityagh006 closed this May 1, 2025

adityagh006 force-pushed the issue-6687 branch from ac57010 to bb5f93d Compare May 1, 2025 08:19

adityagh006 deleted the issue-6687 branch May 26, 2025 06:24


		value = classifiers.ormclass_type_string

		if value == 'data.core.code.abstract':

	assert installed_code in abstract_results, 'InstalledCode not found with AbstractCode query'
	abstract_ids = [code.id for code in abstract_results]
	assert installed_code.id in abstract_ids, 'InstalledCode not found with AbstractCode query'

Issue #6687 Fix QueryBuilder filtering for AbstractCode #6786

Issue #6687 Fix QueryBuilder filtering for AbstractCode #6786

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