Temporarily ignore the 2019 datasets

Preparing for a 2014.x release, which will contain only the 2014 dataset.
coudertlab · Mar 27, 2024 · 0924bbd · 0924bbd
1 parent 7510d35
commit 0924bbd
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Showing 5 changed files with 106 additions and 106 deletions.
diff --git a/src/CoRE_MOF/load.py b/src/CoRE_MOF/load.py
@@ -11,8 +11,8 @@
 # List of datasets available, and corresponding filenames
 __datasets = {
     "2014": "2014",
-    "2019-ASR": "2019-ASR",
-    "2019-FSR": "2019-FSR",
+    # "2019-ASR": "2019-ASR",
+    # "2019-FSR": "2019-FSR",
 }
 
 # Cache of the structures in each dataset

diff --git a/tests/test_datasets.py b/tests/test_datasets.py
@@ -5,7 +5,7 @@ def test_datasets_1():
     from CoRE_MOF import list_datasets
     x = list_datasets()
     assert isinstance(x, list)
-    assert len(x) == 3
+    assert len(x) == 1
 
 
 def test_datasets_2():
@@ -23,13 +23,13 @@ def test_datasets_3():
     assert isinstance(x, list)
     assert len(x) == 4764
 
-    x = CoRE_MOF.list_structures("2019-ASR")
-    assert isinstance(x, list)
-    assert len(x) == 12020
+    # x = CoRE_MOF.list_structures("2019-ASR")
+    # assert isinstance(x, list)
+    # assert len(x) == 12020
 
-    x = CoRE_MOF.list_structures("2019-FSR")
-    assert isinstance(x, list)
-    assert len(x) == 7061
+    # x = CoRE_MOF.list_structures("2019-FSR")
+    # assert isinstance(x, list)
+    # assert len(x) == 7061
 
 
 def test_datasets_4():

diff --git a/tests/test_properties.py b/tests/test_properties.py
@@ -11,11 +11,11 @@ def test_properties_1():
 
 def test_properties_2():
     import CoRE_MOF
-    p = CoRE_MOF.get_properties("2019-ASR")
-    assert p.shape == (12020, 42)
-    columns = p.columns.tolist()
-    assert "filename" in columns
-    assert "LCD" in columns
-    assert "ASA_m2_cm3" in columns
-    assert p["LCD"].min() < 3
-    assert p["LCD"].max() > 30
+    # p = CoRE_MOF.get_properties("2019-ASR")
+    # assert p.shape == (12020, 42)
+    # columns = p.columns.tolist()
+    # assert "filename" in columns
+    # assert "LCD" in columns
+    # assert "ASA_m2_cm3" in columns
+    # assert p["LCD"].min() < 3
+    # assert p["LCD"].max() > 30
diff --git a/tests/test_structures_1.py b/tests/test_structures_1.py
@@ -2,44 +2,44 @@
 import pytest
 
 
-@pytest.mark.filterwarnings("ignore:.*rounded to ideal values")
-def test_structures_1():
-    import CoRE_MOF
-    from pymatgen.core import Structure
-
-    x = CoRE_MOF.list_structures("2019-ASR")
-    assert "1499489-acs.cgd.6b01265_1499490_clean" in x
-    assert "ZUZZEB_clean" in x
-
-    s = CoRE_MOF.get_structure("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
-    assert isinstance(s, Structure)
-    a, b, c = s.lattice.abc
-    assert math.isclose(a, 18.975)
-    assert math.isclose(b, 18.975)
-    assert math.isclose(c, 44.763)
-    alpha, beta, gamma = s.lattice.angles
-    assert math.isclose(alpha, 90)
-    assert math.isclose(beta, 90)
-    assert math.isclose(gamma, 120)
-    assert s.num_sites == 756
-
-    s = CoRE_MOF.get_structure("2019-ASR", "ZUZZEB_clean")
-    assert isinstance(s, Structure)
-    a, b, c = s.lattice.abc
-    assert math.isclose(a, 29.311)
-    assert math.isclose(b, 29.311)
-    assert math.isclose(c, 29.311)
-    alpha, beta, gamma = s.lattice.angles
-    assert math.isclose(alpha, 90)
-    assert math.isclose(beta, 90)
-    assert math.isclose(gamma, 90)
-    assert s.num_sites == 936
-
-
-def test_structures_2():
-    import CoRE_MOF
-
-    with pytest.raises(KeyError):
-        CoRE_MOF.get_structure("2019-ASR", "trucmuche")
-    with pytest.raises(KeyError):
-        CoRE_MOF.get_structure("2019-WTF", "ZUZZEB_clean")
+# @pytest.mark.filterwarnings("ignore:.*rounded to ideal values")
+# def test_structures_1():
+#     import CoRE_MOF
+#     from pymatgen.core import Structure
+# 
+#     x = CoRE_MOF.list_structures("2019-ASR")
+#     assert "1499489-acs.cgd.6b01265_1499490_clean" in x
+#     assert "ZUZZEB_clean" in x
+# 
+#     s = CoRE_MOF.get_structure("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
+#     assert isinstance(s, Structure)
+#     a, b, c = s.lattice.abc
+#     assert math.isclose(a, 18.975)
+#     assert math.isclose(b, 18.975)
+#     assert math.isclose(c, 44.763)
+#     alpha, beta, gamma = s.lattice.angles
+#     assert math.isclose(alpha, 90)
+#     assert math.isclose(beta, 90)
+#     assert math.isclose(gamma, 120)
+#     assert s.num_sites == 756
+# 
+#     s = CoRE_MOF.get_structure("2019-ASR", "ZUZZEB_clean")
+#     assert isinstance(s, Structure)
+#     a, b, c = s.lattice.abc
+#     assert math.isclose(a, 29.311)
+#     assert math.isclose(b, 29.311)
+#     assert math.isclose(c, 29.311)
+#     alpha, beta, gamma = s.lattice.angles
+#     assert math.isclose(alpha, 90)
+#     assert math.isclose(beta, 90)
+#     assert math.isclose(gamma, 90)
+#     assert s.num_sites == 936
+# 
+# 
+# def test_structures_2():
+#     import CoRE_MOF
+# 
+#     with pytest.raises(KeyError):
+#         CoRE_MOF.get_structure("2019-ASR", "trucmuche")
+#     with pytest.raises(KeyError):
+#         CoRE_MOF.get_structure("2019-WTF", "ZUZZEB_clean")
diff --git a/tests/test_structures_3.py b/tests/test_structures_3.py
@@ -2,51 +2,51 @@
 import pytest
 
 
-def test_structures_1():
-    import CoRE_MOF
-
-    x = CoRE_MOF.list_structures("2019-ASR")
-    assert "1499489-acs.cgd.6b01265_1499490_clean" in x
-    assert "ZUZZEB_clean" in x
-
-    s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
-    assert isinstance(s, bytes)
-    string = s.decode('utf-8')
-    assert "_cell_length_a" in string
-    assert "_atom_site_fract_x" in string
-
-    s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "ZUZZEB_clean")
-    assert isinstance(s, bytes)
-    string = s.decode('utf-8')
-    assert "_cell_length_a" in string
-    assert "_atom_site_fract_x" in string
-
-
-def test_structures_2():
-    import CoRE_MOF
-
-    with pytest.raises(KeyError):
-        CoRE_MOF.get_CIF_structure_data("2019-ASR", "trucmuche")
-    with pytest.raises(KeyError):
-        CoRE_MOF.get_CIF_structure_data("2019-WTF", "ZUZZEB_clean")
-
-
-def test_structures_3():
-    import CoRE_MOF
-
-    x = CoRE_MOF.list_structures("2019-ASR")
-    assert "1499489-acs.cgd.6b01265_1499490_clean" in x
-    assert "ZUZZEB_clean" in x
-
-    s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
-    assert isinstance(s, bytes)
-
-    with CoRE_MOF.get_CIF_structure_file("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean") as fname:
-        assert os.path.isfile(fname)
-        with open(fname, 'rb') as file:
-            # Content is the same as the other method
-            s2 = file.read()
-            assert s2 == s
-
-    # Temporary file is automatically removed
-    assert not os.path.isfile(fname)
+# def test_structures_1():
+#     import CoRE_MOF
+# 
+#     x = CoRE_MOF.list_structures("2019-ASR")
+#     assert "1499489-acs.cgd.6b01265_1499490_clean" in x
+#     assert "ZUZZEB_clean" in x
+# 
+#     s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
+#     assert isinstance(s, bytes)
+#     string = s.decode('utf-8')
+#     assert "_cell_length_a" in string
+#     assert "_atom_site_fract_x" in string
+# 
+#     s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "ZUZZEB_clean")
+#     assert isinstance(s, bytes)
+#     string = s.decode('utf-8')
+#     assert "_cell_length_a" in string
+#     assert "_atom_site_fract_x" in string
+# 
+# 
+# def test_structures_2():
+#     import CoRE_MOF
+# 
+#     with pytest.raises(KeyError):
+#         CoRE_MOF.get_CIF_structure_data("2019-ASR", "trucmuche")
+#     with pytest.raises(KeyError):
+#         CoRE_MOF.get_CIF_structure_data("2019-WTF", "ZUZZEB_clean")
+# 
+# 
+# def test_structures_3():
+#     import CoRE_MOF
+# 
+#     x = CoRE_MOF.list_structures("2019-ASR")
+#     assert "1499489-acs.cgd.6b01265_1499490_clean" in x
+#     assert "ZUZZEB_clean" in x
+# 
+#     s = CoRE_MOF.get_CIF_structure_data("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean")
+#     assert isinstance(s, bytes)
+# 
+#     with CoRE_MOF.get_CIF_structure_file("2019-ASR", "1499489-acs.cgd.6b01265_1499490_clean") as fname:
+#         assert os.path.isfile(fname)
+#         with open(fname, 'rb') as file:
+#             # Content is the same as the other method
+#             s2 = file.read()
+#             assert s2 == s
+# 
+#     # Temporary file is automatically removed
+#     assert not os.path.isfile(fname)