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Addition of test for missing aggregation function when require_all_aggregators=True #4770

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merged 3 commits into from
Nov 26, 2024
Merged

Addition of test for missing aggregation function when require_all_aggregators=True #4770

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cdb0ed8
Update test_results.py
talagayev Oct 28, 2024
5d32d15
Update test_results.py
talagayev Oct 28, 2024
a554d3b
Merge remote-tracking branch 'upstream/develop' into test_missing_agg…
yuxuanzhuang Nov 26, 2024
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13 changes: 11 additions & 2 deletions testsuite/MDAnalysisTests/analysis/test_results.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@
import pytest
from MDAnalysis.analysis import results as results_module
from numpy.testing import assert_equal
from itertools import cycle


class Test_Results:
Expand Down Expand Up @@ -155,8 +156,6 @@ def merger(self):

@pytest.mark.parametrize("n", [1, 2, 5, 14])
def test_all_results(self, results_0, results_1, merger, n):
from itertools import cycle

objects = [obj for obj, _ in zip(cycle([results_0, results_1]), range(n))]

arr = [i for _, i in zip(range(n), cycle([0, 1]))]
Expand All @@ -171,3 +170,13 @@ def test_all_results(self, results_0, results_1, merger, n):
results = merger.merge(objects)
for attr, merged_value in results.items():
assert_equal(merged_value, answers.get(attr), err_msg=f"{attr=}, {merged_value=}, {arr=}, {objects=}")

def test_missing_aggregator(self, results_0, results_1, merger):
original_float_lookup = merger._lookup.get("float")
merger._lookup["float"] = None

with pytest.raises(ValueError,
match="No aggregation function for key='float'"):
merger.merge([results_0, results_1], require_all_aggregators=True)

merger._lookup["float"] = original_float_lookup
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