great advance one more day and i got unifac

ipqa-research · Oct 16, 2024 · 3969995 · 3969995
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Showing 9 changed files with 133 additions and 84 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -9,9 +9,9 @@ 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",
+    "unifac: classic UNIFAC model tests",
+    "psrk: predictive SRK model tests",
+    "joback: Joback-Reid contribution model tests",
     # Tests cases markers
     "acids: tests cases for acids",
     "alcohols: tests cases for alcohols",

diff --git a/tests/cases/epoxides.py b/tests/cases/epoxides.py
@@ -11,7 +11,10 @@
         cases_module="epoxides",
         r=None,
         q=None,
-        unifac_result={"CH3": 1, "CH": 1, "CH2O": 1},
+        unifac_result=[
+            {"CH3": 1, "CH": 1, "CH2O": 1},
+            {"CH3": 1, "CH2": 1, "CHO": 1},
+        ],
         psrk_result={"CH3": 1, "H2COCH": 1},
         joback_result={
             "-CH3": 1,

diff --git a/tests/cases/ethers.py b/tests/cases/ethers.py
@@ -45,7 +45,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH2O": 1, "CH": 4, "OH": 4},
+        unifac_result=[{'CH2': 1, 'CH': 3, 'OH': 4, 'CHO': 1}, {'CH': 4, 'OH': 4, 'CH2O': 1}],
         psrk_result={"CH2O": 1, "CH": 4, "OH": 4},
         joback_result={
             "ring-CH2-": 1,
@@ -171,7 +171,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH2": 8, "CH": 1, "CH2O": 1, "CHO": 1},
+        unifac_result=[{'CH2': 8, 'CH': 1, 'CH2O': 1, 'CHO': 1}, {'CH2': 9, 'CHO': 2}],
         psrk_result={"CH2": 8, "CH": 1, "CH2O": 1, "CHO": 1},
         joback_result={
             "ring-CH2-": 9,
@@ -270,7 +270,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 4, "CH2": 2, "CH": 4, "COO": 1, "CH2O": 1},
+        unifac_result=[{'CH3': 4, 'CH2': 2, 'CH': 4, 'CH2O': 1, 'COO': 1}, {'CH3': 4, 'CH2': 3, 'CH': 3, 'CHO': 1, 'COO': 1}],
         psrk_result={"CH3": 4, "CH2": 2, "CH": 4, "COO": 1, "CH2O": 1},
         joback_result={
             "-CH3": 4,
@@ -333,7 +333,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 2, "CH": 1, "COO": 1, "CH3O": 1},
+        unifac_result=[{'CH3': 3, 'CHO': 1, 'COO': 1}, {'CH3': 2, 'CH': 1, 'CH3O': 1, 'COO': 1}],
         psrk_result={"CH3": 2, "CH": 1, "COO": 1, "CH3O": 1},
         joback_result={
             "-CH3": 3,
@@ -348,7 +348,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 1, "CH2": 1, "COO": 1, "CH3O": 1},
+        unifac_result=[{'CH3': 2, 'CH2O': 1, 'COO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 1, 'COO': 1}],
         psrk_result={"CH3": 1, "CH2": 1, "COO": 1, "CH3O": 1},
         joback_result={
             "-CH3": 2,
@@ -373,7 +373,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3O": 2, "CH2O": 2, "CH": 1, "CH3": 1},
+        unifac_result=[{'CH3': 1, 'CH': 1, 'CH3O': 2, 'CH2O': 2}, {'CH3': 2, 'CH3O': 1, 'CH2O': 2, 'CHO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 2, 'CH2O': 1, 'CHO': 1}],
         psrk_result={"CH3O": 2, "CH2O": 2, "CH": 1, "CH3": 1},
         joback_result={"-CH3": 3, "-CH2-": 2, ">CH-": 1, "-O- (non-ring)": 4},
     ),
@@ -383,7 +383,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 5, "CH": 1, "CHO": 2, "CH2O": 2},
+        unifac_result=[{"CH3": 5, "CH": 1, "CHO": 2, "CH2O": 2}, {'CH3': 5, 'CH2': 1, 'CH2O': 1, 'CHO': 3}],
         psrk_result={"CH3": 5, "CH": 1, "CHO": 2, "CH2O": 2},
         joback_result={"-CH3": 5, "-CH2-": 2, ">CH-": 3, "-O- (non-ring)": 4},
     ),
@@ -393,7 +393,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 6, "CH": 2, "CH2O": 4, "CHO": 2},
+        unifac_result=[{"CH3": 6, "CH": 2, "CH2O": 4, "CHO": 2}, {'CH3': 6, 'CH2': 1, 'CH': 1, 'CH2O': 3, 'CHO': 3}, {'CH3': 6, 'CH2': 2, 'CH2O': 2, 'CHO': 4}],
         psrk_result={"CH3": 6, "CH": 2, "CH2O": 4, "CHO": 2},
         joback_result={"-CH3": 6, "-CH2-": 4, ">CH-": 4, "-O- (non-ring)": 6},
     ),
@@ -403,7 +403,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 6, "CHO": 3, "CH2O": 3, "CH": 1},
+        unifac_result=[{"CH3": 6, "CHO": 3, "CH2O": 3, "CH": 1}, {'CH3': 6, 'CH2': 1, 'CH2O': 2, 'CHO': 4}],
         psrk_result={"CH3": 6, "CHO": 3, "CH2O": 3, "CH": 1},
         joback_result={"-CH3": 6, "-CH2-": 3, ">CH-": 4, "-O- (non-ring)": 6},
     ),
@@ -413,7 +413,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3": 4, "CHO": 1, "CH2O": 1, "CH": 1},
+        unifac_result=[{"CH3": 4, "CHO": 1, "CH2O": 1, "CH": 1}, {'CH3': 4, 'CH2': 1, 'CHO': 2}],
         psrk_result={"CH3": 4, "CHO": 1, "CH2O": 1, "CH": 1},
         joback_result={"-CH3": 4, "-CH2-": 1, ">CH-": 2, "-O- (non-ring)": 2},
     ),
@@ -433,7 +433,7 @@
         cases_module="ethers",
         r=None,
         q=None,
-        unifac_result={"CH3O": 2, "CH2": 1},
+        unifac_result=[{"CH3O": 2, "CH2": 1}, {'CH3': 1, 'CH3O': 1, 'CH2O': 1}],
         psrk_result={"CH3O": 2, "CH2": 1},
         joback_result={"-CH3": 2, "-CH2-": 1, "-O- (non-ring)": 2},
     ),

diff --git a/tests/cases/particulars.py b/tests/cases/particulars.py
@@ -595,16 +595,6 @@
         psrk_result={"CF4": 1},
         joback_result={">C<": 1, "-F": 4},
     ),
-    Case(
-        identifier="[O-][O+]=O",
-        identifier_type="smiles",
-        cases_module="particulars",
-        r=None,
-        q=None,
-        unifac_result={},
-        psrk_result={"O3": 1},
-        joback_result={"-O- (non-ring)": 1, "=O (other than above)": 2},
-    ),
     Case(
         identifier="N(=O)Cl",
         identifier_type="smiles",

diff --git a/tests/cases/tcase.py b/tests/cases/tcase.py
@@ -4,6 +4,7 @@
 from .alcohols import alcohols_cases
 from .aldehydes import aldehydes_cases
 from .aromatics import aromatics_cases
+from .case import Case
 from .complex import complex_cases
 from .epoxides import epoxides_cases
 from .esters import esters_cases
@@ -16,7 +17,6 @@
 from .particulars import particulars_cases
 from .silicon import silicon_cases
 from .sulfur import sulfur_cases
-from .case import Case
 
 import pytest
 
@@ -29,103 +29,150 @@
 
 # Class to define the test class for each model.
 class TCase(ABC):
+    """Class to define the test class for each model.
+
+    This class is an abstract class that defines the structure of the test
+    class for each model. It defines the asserts method that should be
+    implemented in the subclasses, and the test methods for each type of
+    molecule. The test methods are parametrized with the solvers and the cases
+    of each type of molecule.
+    """
+
     @abstractmethod
     def asserts(self, case: Case, solver: ILPSolver) -> None: ...
 
     @pytest.mark.acids
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", acids_cases)
+    @pytest.mark.parametrize(
+        "case", acids_cases, ids=[c.identifier for c in acids_cases]
+    )
     def test_acids(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.alcohols
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", alcohols_cases)
+    @pytest.mark.parametrize(
+        "case", alcohols_cases, ids=[c.identifier for c in alcohols_cases]
+    )
     def test_alcohols(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.aldehydes
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", aldehydes_cases)
+    @pytest.mark.parametrize(
+        "case", aldehydes_cases, ids=[c.identifier for c in aldehydes_cases]
+    )
     def test_aldehydes(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.aromatics
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", aromatics_cases)
+    @pytest.mark.parametrize(
+        "case", aromatics_cases, ids=[c.identifier for c in aromatics_cases]
+    )
     def test_aromathics(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.complex
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", complex_cases)
+    @pytest.mark.parametrize(
+        "case", complex_cases, ids=[c.identifier for c in complex_cases]
+    )
     def test_complex(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.epoxides
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", epoxides_cases)
+    @pytest.mark.parametrize(
+        "case", epoxides_cases, ids=[c.identifier for c in epoxides_cases]
+    )
     def test_epoxides(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.esters
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", esters_cases)
+    @pytest.mark.parametrize(
+        "case", esters_cases, ids=[c.identifier for c in esters_cases]
+    )
     def test_esters(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.ethers
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", ethers_cases)
+    @pytest.mark.parametrize(
+        "case", ethers_cases, ids=[c.identifier for c in ethers_cases]
+    )
     def test_ethers(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.halogens
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", halogens_cases)
+    @pytest.mark.parametrize(
+        "case", halogens_cases, ids=[c.identifier for c in halogens_cases]
+    )
     def test_halogens(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.hydrocarbons
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", hydrocarbons_cases)
+    @pytest.mark.parametrize(
+        "case",
+        hydrocarbons_cases,
+        ids=[c.identifier for c in hydrocarbons_cases],
+    )
     def test_hydrocarbons(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.insaturated_hydrocarbons
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", insaturated_hydrocarbons_cases)
+    @pytest.mark.parametrize(
+        "case",
+        insaturated_hydrocarbons_cases,
+        ids=[c.identifier for c in insaturated_hydrocarbons_cases],
+    )
     def test_insaturated_hydrocarbons(
         self, case: Case, solver: ILPSolver
     ) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.ketones
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", ketones_cases)
+    @pytest.mark.parametrize(
+        "case", ketones_cases, ids=[c.identifier for c in ketones_cases]
+    )
     def test_ketones(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.nitrogen
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", nitrogen_cases)
+    @pytest.mark.parametrize(
+        "case", nitrogen_cases, ids=[c.identifier for c in nitrogen_cases]
+    )
     def test_nitrogen(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.particulars
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", particulars_cases)
+    @pytest.mark.parametrize(
+        "case",
+        particulars_cases,
+        ids=[c.identifier for c in particulars_cases],
+    )
     def test_particulars(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.silicon
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", silicon_cases)
+    @pytest.mark.parametrize(
+        "case", silicon_cases, ids=[c.identifier for c in silicon_cases]
+    )
     def test_silicon(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)
 
     @pytest.mark.sulfur
     @pytest.mark.parametrize("solver", solvers)
-    @pytest.mark.parametrize("case", sulfur_cases)
+    @pytest.mark.parametrize(
+        "case", sulfur_cases, ids=[c.identifier for c in sulfur_cases]
+    )
     def test_sulfur(self, case: Case, solver: ILPSolver) -> None:
         self.asserts(case, solver)