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Migrate LomapAtomMapper testing to the gufe mixin #157

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Merged
IAlibay merged 6 commits into from
Jun 15, 2026
Merged

Migrate LomapAtomMapper testing to the gufe mixin #157

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5f8c551
Migrate LomapAtomMapper testing to the gufe mixin
IAlibay Jun 11, 2026
5e81f1d
some fixes
IAlibay Jun 11, 2026
af73459
Merge branch 'main' into tokenizable_mixin_mapper
IAlibay Jun 11, 2026
140457a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 11, 2026
b503564
Update test_lomapatommapper.py
IAlibay Jun 13, 2026
a9562f3
update to non-standard default for shift
IAlibay Jun 15, 2026
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78 changes: 42 additions & 36 deletions src/lomap/tests/test_lomapatommapper.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,9 +4,12 @@

try:
import gufe
from gufe.tests.test_tokenization import GufeTokenizableTestsMixin

HAS_GUFE = True
except ImportError:
# Fake assign to object to avoid issues
GufeTokenizableTestsMixin = object
HAS_GUFE = False


Expand All @@ -18,43 +21,46 @@ def test_lomap_atommaper_no_gufe_error():


@pytest.mark.skipif(not HAS_GUFE, reason="requires gufe installed")
def test_to_dict_roundtrip():
ref_vals = {
"time": 19,
"threed": False,
"max3d": 999.0,
"element_change": False,
"seed": "CC",
"shift": False,
}

m = LomapAtomMapper(**ref_vals)

d = m.to_dict()

m2 = LomapAtomMapper.from_dict(d)

assert m2
assert m2.time == ref_vals["time"]
assert m2.threed == ref_vals["threed"]
assert m2.max3d == ref_vals["max3d"]
assert m2.element_change == ref_vals["element_change"]
assert m2.seed == ref_vals["seed"]
assert m2.shift == ref_vals["shift"]


@pytest.mark.skipif(not HAS_GUFE, reason="requires gufe installed")
def test_repr():
m = LomapAtomMapper()

assert repr(m) == (
class TestLomapAtomMapper(GufeTokenizableTestsMixin):
cls = LomapAtomMapper
key = None
repr = (
"<LomapAtomMapper (time=20, threed=True, max3d=1.0, "
"element_change=True, seed='None', shift=False)>"
)

m = LomapAtomMapper(time=15, seed="c1ccccc1")

assert repr(m) == (
"<LomapAtomMapper (time=15, threed=True, max3d=1.0, "
"element_change=True, seed='c1ccccc1', shift=False)>"
)
@pytest.fixture
def instance(self):
return LomapAtomMapper()

def test_to_dict_roundtrip_different(self):
ref_vals = {
"time": 19,
"threed": False,
"max3d": 999.0,
"element_change": False,
"seed": "CC",
"shift": False,

@hannahbaumann hannahbaumann Jun 12, 2026

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Since we change the default to "False", should this now be testing "True"?

@IAlibay IAlibay Jun 13, 2026

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In this case it's better if it's not the defaults - the roundtrip on the default settings is already taken care of in the underlying mixin. Here I'm just keeping the "old" test, hence the naming containing "different".

@hannahbaumann hannahbaumann Jun 15, 2026

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I think I'm probably just missing something, but I was thinking that if we want to test the non defaults here, then it should be "True"?

}

m = LomapAtomMapper(**ref_vals)

d = m.to_dict()

m2 = LomapAtomMapper.from_dict(d)

assert m2

@hannahbaumann hannahbaumann Jun 12, 2026

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Would an isinstance check be better than just the assert?

@IAlibay IAlibay Jun 13, 2026

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Done.

assert m2.time == ref_vals["time"]
assert m2.threed == ref_vals["threed"]
assert m2.max3d == ref_vals["max3d"]
assert m2.element_change == ref_vals["element_change"]
assert m2.seed == ref_vals["seed"]
assert m2.shift == ref_vals["shift"]

def test_repr_different(self):
m = LomapAtomMapper(time=15, seed="c1ccccc1")

assert repr(m) == (
"<LomapAtomMapper (time=15, threed=True, max3d=1.0, "
"element_change=True, seed='c1ccccc1', shift=False)>"
)
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