From 5f8c55193c72e57ab0e97142ac55e5d894783d4c Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 11 Jun 2026 14:42:40 +0100 Subject: [PATCH 1/5] Migrate LomapAtomMapper testing to the gufe mixin --- src/lomap/tests/test_lomapatommapper.py | 82 +++++++++++++------------ 1 file changed, 44 insertions(+), 38 deletions(-) diff --git a/src/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py index c71a5bf..d635946 100644 --- a/src/lomap/tests/test_lomapatommapper.py +++ b/src/lomap/tests/test_lomapatommapper.py @@ -4,7 +4,7 @@ try: import gufe - + from gufe.tests.test_tokenization import GufeTokenizableTestsMixin HAS_GUFE = True except ImportError: HAS_GUFE = False @@ -16,45 +16,51 @@ def test_lomap_atommaper_no_gufe_error(): with pytest.raises(ImportError, match=msg): _ = LomapAtomMapper() - -@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 = ( "" +======= + "element_change=True, seed='None', shift=False)>" +>>>>>>> Stashed changes ) - m = LomapAtomMapper(time=15, seed="c1ccccc1") - - assert repr(m) == ( - "" - ) + @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, + } + + 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"] + + def test_repr_different(self): + m = LomapAtomMapper(time=15, seed="c1ccccc1") + + assert repr(m) == ( + "" + ) From 5e81f1d375ff7b989299ea731ef3cb79d747ebd5 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 11 Jun 2026 14:48:31 +0100 Subject: [PATCH 2/5] some fixes --- src/lomap/tests/test_lomapatommapper.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py index d635946..cc8b739 100644 --- a/src/lomap/tests/test_lomapatommapper.py +++ b/src/lomap/tests/test_lomapatommapper.py @@ -7,6 +7,8 @@ from gufe.tests.test_tokenization import GufeTokenizableTestsMixin HAS_GUFE = True except ImportError: + # Fake assign to object to avoid issues + GufeTokenizableTestsMixin = object HAS_GUFE = False @@ -22,11 +24,7 @@ class TestLomapAtomMapper(GufeTokenizableTestsMixin): key = None repr = ( "" -======= "element_change=True, seed='None', shift=False)>" ->>>>>>> Stashed changes ) @pytest.fixture From 140457ab84ce91ba6845ef9a1a01885df8817074 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 11 Jun 2026 14:21:23 +0000 Subject: [PATCH 3/5] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- src/lomap/tests/test_lomapatommapper.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py index cc8b739..d9111dc 100644 --- a/src/lomap/tests/test_lomapatommapper.py +++ b/src/lomap/tests/test_lomapatommapper.py @@ -5,6 +5,7 @@ try: import gufe from gufe.tests.test_tokenization import GufeTokenizableTestsMixin + HAS_GUFE = True except ImportError: # Fake assign to object to avoid issues @@ -18,6 +19,7 @@ def test_lomap_atommaper_no_gufe_error(): with pytest.raises(ImportError, match=msg): _ = LomapAtomMapper() + @pytest.mark.skipif(not HAS_GUFE, reason="requires gufe installed") class TestLomapAtomMapper(GufeTokenizableTestsMixin): cls = LomapAtomMapper @@ -40,13 +42,13 @@ def test_to_dict_roundtrip_different(self): "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"] From b5035647ef0913ef1dae4e9c6e2730916636eae9 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Sat, 13 Jun 2026 23:10:31 +0100 Subject: [PATCH 4/5] Update test_lomapatommapper.py --- src/lomap/tests/test_lomapatommapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py index d9111dc..059bc28 100644 --- a/src/lomap/tests/test_lomapatommapper.py +++ b/src/lomap/tests/test_lomapatommapper.py @@ -49,7 +49,7 @@ def test_to_dict_roundtrip_different(self): m2 = LomapAtomMapper.from_dict(d) - assert m2 + assert isinstance(m2, LomapAtomMapper) assert m2.time == ref_vals["time"] assert m2.threed == ref_vals["threed"] assert m2.max3d == ref_vals["max3d"] From a9562f3209a3f0ab4073d7effb48c7887cbf836f Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 15 Jun 2026 10:27:49 +0100 Subject: [PATCH 5/5] update to non-standard default for shift --- src/lomap/tests/test_lomapatommapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py index 059bc28..e1a2aa8 100644 --- a/src/lomap/tests/test_lomapatommapper.py +++ b/src/lomap/tests/test_lomapatommapper.py @@ -40,7 +40,7 @@ def test_to_dict_roundtrip_different(self): "max3d": 999.0, "element_change": False, "seed": "CC", - "shift": False, + "shift": True, } m = LomapAtomMapper(**ref_vals)