add tag to zinchub.DataHub (#512)

* add `tag` to `zinchub.DataHub`

* add `tag` to `zinchub.DataHub`

* uncomment tests

- kirkwood buff integrals
- POMF

Author: PythonFZ

CI/functional_tests/test_molten_salts.py

@@ -38,11 +38,15 @@ def traj_files(tmp_path_factory) -> Tuple[str, str]:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl_file = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_rnd_md")
+    NaCl_file = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_rnd_md", tag="v0.1.0"
+    )
     NaCl_file.get_file(temporary_path)
     NaCl_out = (temporary_path / NaCl_file.file_raw).as_posix()
 
-    KCl_file = DataHub(url="https://github.com/zincware/DataHub/tree/main/KCl_rnd_md")
+    KCl_file = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/KCl_rnd_md", tag="v0.1.0"
+    )
     KCl_file.get_file(temporary_path)
     KCl_out = (temporary_path / KCl_file.get_file(temporary_path)).as_posix()
 

CI/functional_tests/test_water_study.py

@@ -40,7 +40,9 @@ def traj_files(tmp_path_factory) -> List[str]:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    water = DataHub(url="https://github.com/zincware/DataHub/tree/main/Water_14_Gromacs")
+    water = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/Water_14_Gromacs", tag="v0.1.0"
+    )
     water.get_file(temporary_path)
     file_paths = [(temporary_path / f).as_posix() for f in water.file_raw]
     return file_paths

CI/integration_tests/calculators/__test_structure_factor.py

@@ -40,7 +40,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -49,7 +51,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="StructureFactor.json")
 
 

CI/integration_tests/calculators/_test_coordination_numbers.py

@@ -38,7 +38,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -47,7 +49,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="CoordinationNumbers.json")
 
 

CI/integration_tests/calculators/_test_einstein_helfand_thermal_kinaci.py

@@ -41,7 +41,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -50,7 +52,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="EinsteinHelfandThermanKinaci.json")
 
 

CI/integration_tests/calculators/_test_green_kubo_thermal_conductivity.py

@@ -40,7 +40,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -49,7 +51,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="GreenKuboThermalConductivity.json")
 
 

CI/integration_tests/calculators/_test_green_kubo_viscosity.py

@@ -40,7 +40,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -49,7 +51,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="GreenKuboViscosity.json")
 
 

CI/integration_tests/calculators/_test_green_kubo_viscosity_flux.py

@@ -41,7 +41,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -50,7 +52,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="GreenKuboViscosityFlux.json")
 
 

CI/integration_tests/calculators/_test_nernst_einstein_ionic_conductivity.py

@@ -40,7 +40,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -49,7 +51,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="NernstEinsteinIonicConductivity.json")
 
 

CI/integration_tests/calculators/test_angular_distribution_function.py

@@ -38,7 +38,9 @@ def traj_file(tmp_path_factory) -> str:
     """Download trajectory file into a temporary directory and keep it for all tests"""
     temporary_path = tmp_path_factory.getbasetemp()
 
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     NaCl.get_file(path=temporary_path)
 
     return (temporary_path / NaCl.file_raw).as_posix()
@@ -47,7 +49,9 @@ def traj_file(tmp_path_factory) -> str:
 @pytest.fixture(scope="session")
 def true_values() -> dict:
     """Example fixture for downloading analysis results from github"""
-    NaCl = DataHub(url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q")
+    NaCl = DataHub(
+        url="https://github.com/zincware/DataHub/tree/main/NaCl_gk_i_q", tag="v0.1.0"
+    )
     return NaCl.get_analysis(analysis="AngularDistributionFunction.json")