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ipqa-research · Oct 15, 2024 · ed73bcc · ed73bcc
1 parent 2f28ba8
commit ed73bcc
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Showing 9 changed files with 270 additions and 53 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -8,11 +8,27 @@ target-version = ["py310"]
 
 [tool.pytest.ini_options]
 markers = [
+    # Models markers
     "UNIFAC: classic UNIFAC model tests",
     "PSRK: predictive SRK model tests",
     "Joback: Joback-Reid contribution model tests",
-    "Dortmund: Dortmund-UNIFAC model tests",
-    "ConstantinouGani: Constantinou and Gani contribution model tests"
+    # Tests cases markers
+    "acids: tests cases for acids",
+    "alcohols: tests cases for alcohols",
+    "aldehydes: tests cases for aldehydes",
+    "aromatics: tests cases for aromatics",
+    "complex: tests cases for complex compounds",
+    "epoxides: tests cases for epoxides",
+    "esters: tests cases for esters",
+    "ethers: tests cases for ethers",
+    "halogens: tests cases for halogens",
+    "hydrocarbons: tests cases for hydrocarbons",
+    "insaturated_hydrocarbons: tests cases for insaturated hydrocarbons",
+    "ketones: tests cases for ketones",
+    "nitrogen: tests cases for nitrogen compounds",
+    "particulars: tests cases for particular compounds",
+    "silicon: tests cases for silicon compounds",
+    "sulfur: tests cases for sulfur compounds",
 ]
 
 [project]

diff --git a/tests/cases/__init__.py b/tests/cases/__init__.py
@@ -1,7 +1,8 @@
 from .case import Case
+from .tcase import TCase
 
 from .alcohols import alcohols_cases
-from .aromathics import aromathics_cases
+from .aromatics import aromatics_cases
 from .hydrocarbons import hydrocarbons_cases
 from .insaturated_hydrocarbons import insaturated_hydrocarbons_cases
 from .ketones import ketones_cases
@@ -18,8 +19,10 @@
 from .epoxides import epoxides_cases
 
 __all__ = [
+    "Case",
+    "TCase",
     "alcohols_cases",
-    "aromathics_cases",
+    "aromatics_cases",
     "hydrocarbons_cases",
     "insaturated_hydrocarbons_cases",
     "ketones_cases",

diff --git a/tests/cases/aromathics.py → tests/cases/aromatics.py b/tests/cases/aromathics.py → tests/cases/aromatics.py
@@ -1,14 +1,14 @@
 # =============================================================================
-# Description: This file contains the test cases for Aromathics.
+# Description: This file contains the test cases for Aromatics.
 # =============================================================================
 from .case import Case
 
 
-aromathics_cases = [
+aromatics_cases = [
     Case(
         "C1=CC2=CC=CC=CC2=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         r=None,
         q=None,
         unifac_result={"ACH": 8, "AC": 2},
@@ -18,7 +18,7 @@
     Case(
         "C1=CC=CC=CC=CC=CC=CC=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         r=None,
         q=None,
         unifac_result={"ACH": 18},
@@ -28,7 +28,7 @@
     Case(
         "C1=CC=CC=CC=CC=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         r=None,
         q=None,
         unifac_result={"ACH": 14},
@@ -38,7 +38,7 @@
     Case(
         "C1=CC=C2C(=C1)C=CC3=CC=CC=C32",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="phenanthrene",
         r=None,
         q=None,
@@ -49,7 +49,7 @@
     Case(
         "C1=CC=C2C=C3C=CC=CC3=CC2=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="anthracene",
         r=None,
         q=None,
@@ -60,7 +60,7 @@
     Case(
         "C=C(C1=CC=CC=C1)C2=CC=CC=C2",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1,1-Diphenylethylene",
         r=None,
         q=None,
@@ -71,7 +71,7 @@
     Case(
         "C1=CC=C(C=C1)C2=CC=CC=C2",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="biphenyl",
         r=None,
         q=None,
@@ -82,7 +82,7 @@
     Case(
         "C1=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="benzene",
         r=None,
         q=None,
@@ -93,7 +93,7 @@
     Case(
         "C=CC1=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="styrene",
         r=None,
         q=None,
@@ -104,7 +104,7 @@
     Case(
         "CC(C1=CC=CC=C1)(C(=O)O)O",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="Atrolactic acid",
         r=None,
         q=None,
@@ -129,7 +129,7 @@
     Case(
         "CC(=CC1=CC=CC=C1)C=C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1-Phenyl-2-methyl-1,3-butadiene",
         r=None,
         q=None,
@@ -147,7 +147,7 @@
     Case(
         "C=CCCC1=C2C=CC=CC2=CC3=CC=CC=C31",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="9-(3-Butenyl)anthracene",
         r=None,
         q=None,
@@ -164,7 +164,7 @@
     Case(
         "CC1=C2C=CC=CC2=CC3=CC=CC=C13",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="9-Methylanthracene",
         r=None,
         q=None,
@@ -175,7 +175,7 @@
     Case(
         "CC1=CC(=CC=C1)C2=CC=CC=C2",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="3-Methylbiphenyl",
         r=None,
         q=None,
@@ -186,7 +186,7 @@
     Case(
         "CCC1=C(C=CC(=C1C)C)C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1,2,4-Trimethyl-3-Ethylbenzene",
         r=None,
         q=None,
@@ -197,7 +197,7 @@
     Case(
         "CCC1=CC(=CC=C1)C(C)(C)C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1-t-Butyl-3-ethylbenzene",
         r=None,
         q=None,
@@ -214,7 +214,7 @@
     Case(
         "CCC1=CC=CC(=C1C)C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1-Ethyl-2,3-dimethylbenzene",
         r=None,
         q=None,
@@ -225,7 +225,7 @@
     Case(
         "CCC1=CC=CC=C1C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="1-Ethyl-2-methylbenzene",
         r=None,
         q=None,
@@ -236,7 +236,7 @@
     Case(
         "CCC1=CC=C(C=C1)C(C)C",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="Benzene, 1-ethyl-4-(1-methylethyl)-",
         r=None,
         q=None,
@@ -253,7 +253,7 @@
     Case(
         "C1=CC(=CC=C1CO)O",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="Gastrodigenin",
         r=None,
         q=None,
@@ -270,7 +270,7 @@
     Case(
         "CC(C)C1=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="cumene",
         r=None,
         q=None,
@@ -281,7 +281,7 @@
     Case(
         "CCC1=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="ethylbenzene",
         r=None,
         q=None,
@@ -292,7 +292,7 @@
     Case(
         "CC1=CC=CC=C1",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="toluene",
         r=None,
         q=None,
@@ -303,7 +303,7 @@
     Case(
         "C1=CC=C(C=C1)O",
         "smiles",
-        "aromathics",
+        "aromatics",
         commentary="phenol",
         r=None,
         q=None,

diff --git a/tests/cases/case.py b/tests/cases/case.py
@@ -1,6 +1,7 @@
 from typing import Union
 
 
+# Class to define the test cases.
 class Case:
     """Case class.