update abfe test data

src/openfecli/data/_registry.py

@@ -19,9 +19,9 @@
     known_hash="md5:ff7313e14eb6f2940c6ffd50f2192181",
 )
 zenodo_abfe_data = dict(
-    base_url="doi:10.5281/zenodo.17348229/",
+    base_url="doi:10.5281/zenodo.18894097/",
     fname="abfe_results.zip",
-    known_hash="md5:547f896e867cce61979d75b7e082f6ba",
+    known_hash="md5:b394facb0c2f8c3b20fd899d1068e0b9",
 )
 zenodo_septop_data = dict(
     base_url="doi:10.5281/zenodo.17435569/",

src/openfecli/tests/commands/test_gather.py

@@ -475,23 +475,18 @@ def test_allow_partial_msg_not_printed(self, results_paths_serial_missing_legs:
 
 @pytest.fixture
 def abfe_result_dir() -> pathlib.Path:
+    """for pre-PR #1776 backwards compatability"""
     ZENODO_ABFE_DATA.fetch("abfe_results.zip", processor=pooch.Unzip())
     result_dir = pathlib.Path(POOCH_CACHE) / "abfe_results.zip.unzip/abfe_results/"
     return result_dir
 
 
-@pytest.fixture
-def septop_result_dir() -> pathlib.Path:
-    ZENODO_SEPTOP_DATA.fetch("septop_results.zip", processor=pooch.Unzip())
-    result_dir = pathlib.Path(POOCH_CACHE) / "septop_results.zip.unzip/septop_results/"
-
-    return result_dir
-
-
 class TestGatherABFE:
     @pytest.mark.parametrize("report", ["raw", "dg"])
-    def test_abfe_full_results(self, abfe_result_dir, report, file_regression):
-        results = [str(abfe_result_dir / f"results_{i}") for i in range(3)]
+    @pytest.mark.parametrize("protocol_type", ["single_unit", "multiple_units"])
+    def test_abfe_full_results(self, abfe_result_dir, report, protocol_type, file_regression):
+        results_dir = abfe_result_dir / f"abfe_results_{protocol_type}"
+        results = [str(results_dir / f"results_{i}") for i in range(3)]
         args = ["--report", report]
         runner = CliRunner()
         cli_result = runner.invoke(gather_abfe, results + args + ["--tsv"])
@@ -502,18 +497,27 @@ def test_abfe_full_results(self, abfe_result_dir, report, file_regression):
         file_regression.check(cli_result.stdout, extension=".tsv")
 
     @pytest.mark.parametrize("report", ["raw", "dg"])
-    def test_abfe_single_repeat(self, abfe_result_dir, report, file_regression):
-        results = [str(abfe_result_dir / "results_0")]
+    @pytest.mark.parametrize("protocol_type", ["single_unit", "multiple_units"])
+    def test_abfe_single_repeat(self, abfe_result_dir, report, protocol_type, file_regression):
+        results_dir = str(abfe_result_dir / f"abfe_results_{protocol_type}" / "results_0")
         args = ["--report", report]
         runner = CliRunner()
-        cli_result = runner.invoke(gather_abfe, results + args + ["--tsv"])
+        cli_result = runner.invoke(gather_abfe, [results_dir] + args + ["--tsv"])
 
         assert_click_success(cli_result)
         assert "WARNING! Gathering of ABFE results" in cli_result.stderr
 
         file_regression.check(cli_result.stdout, extension=".tsv")
 
 
+@pytest.fixture
+def septop_result_dir() -> pathlib.Path:
+    ZENODO_SEPTOP_DATA.fetch("septop_results.zip", processor=pooch.Unzip())
+    result_dir = pathlib.Path(POOCH_CACHE) / "septop_results.zip.unzip/septop_results/"
+
+    return result_dir
+
+
 class TestGatherSepTop:
     @pytest.mark.parametrize("report", ["raw", "ddg", "dg"])
     def test_septop_full_results(self, septop_result_dir, report, file_regression):

src/openfecli/tests/commands/test_gather/test_abfe_full_results_multiple_units_dg_.tsv

@@ -0,0 +1,2 @@
+ligand	DG (kcal/mol)	std dev uncertainty (kcal/mol)
+1	-20.87	0.47

src/openfecli/tests/commands/test_gather/test_abfe_full_results_multiple_units_raw_.tsv

@@ -0,0 +1,19 @@
+leg	ligand	DG (kcal/mol)	MBAR uncertainty (kcal/mol)
+complex	1	34.77	0.81
+complex	1	36.17	0.80
+complex	1	36.34	0.91
+solvent	1	5.5	1.4
+solvent	1	5.4	1.4
+solvent	1	6.5	1.4
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-9.0	0.0
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-9.0	0.0
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-9.3	0.0
+standard_state_correction	1	-9.3	0.0
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-8.9	0.0
+standard_state_correction	1	-8.9	0.0
+standard_state_correction	1	0.0	0.0

src/openfecli/tests/commands/test_gather/test_abfe_single_repeat_multiple_units_dg_.tsv

@@ -0,0 +1,2 @@
+ligand	DG (kcal/mol)	MBAR uncertainty (kcal/mol)
+1	-20.3	1.6

src/openfecli/tests/commands/test_gather/test_abfe_single_repeat_multiple_units_raw_.tsv

@@ -0,0 +1,7 @@
+leg	ligand	DG (kcal/mol)	MBAR uncertainty (kcal/mol)
+complex	1	34.77	0.81
+solvent	1	5.5	1.4
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-9.0	0.0
+standard_state_correction	1	0.0	0.0
+standard_state_correction	1	-9.0	0.0