Merge pull request #11 from SalvadorBrandolin/main

trying to fix docs

README.md

@@ -118,3 +118,10 @@ PROPERTIES FROM GROUP-CONTRIBUTIONS. Chemical Engineering Communications,
 [3] Joback, K. G. (1989). Designing molecules possessing desired physical
 property values [Thesis (Ph. D.), Massachusetts Institute of Technology].
 https://dspace.mit.edu/handle/1721.1/14191
+
+[4] Bondi, A. (1966). Estimation of Heat Capacity of Liquids.
+Industrial & Engineering Chemistry Fundamentals, 5(4), 442–449.
+https://doi.org/10.1021/i160020a001
+
+[5] Rowlinson, J. S., & Swinton, F. (2013). Liquids and liquid
+mixtures: Butterworths monographs in chemistry. Butterworth-Heinemann

pyproject.toml

@@ -6,10 +6,6 @@ requires = ["setuptools", "wheel"]
 line-length = 79
 target-version = ["py310"]
 
-testpaths = [
-    "tests"
-]
-
 [tool.pytest.ini_options]
 markers = [
     "UNIFAC: classic UNIFAC model tests",

ugropy/core/__init__.py

@@ -3,9 +3,21 @@
 UNIFAC's subgroups detection functions.
 """
 
-from .get_groups import get_groups
+from .checks import (
+    check_has_composed,
+    check_has_hidden_ch2_ch,
+    check_has_molecular_weight_right,
+)
+from .composed import correct_composed
+from .get_model_groups import get_groups
+from .problematics import correct_problematics
 
 
 __all__ = [
+    "check_has_composed",
+    "check_has_hidden_ch2_ch",
+    "check_has_molecular_weight_right",
+    "correct_composed",
     "get_groups",
+    "correct_problematics",
 ]

ugropy/core/checks.py

@@ -18,7 +18,7 @@
 from rdkit import Chem
 from rdkit.Chem import Descriptors
 
-from .detect_groups import group_matches
+from .detect_model_groups import group_matches
 
 
 def check_has_molecular_weight_right(

ugropy/core/get_groups.py → ugropy/core/get_model_groups.py

@@ -12,9 +12,9 @@
     check_has_hidden_ch2_ch,
     check_has_molecular_weight_right,
 )
-from .correct_composed import correct_composed
-from .correct_problematics import correct_problematics
-from .detect_groups import detect_groups
+from .composed import correct_composed
+from .detect_model_groups import detect_groups
+from .problematics import correct_problematics
 
 
 def get_groups(

ugropy/joback.py

@@ -72,16 +72,6 @@ class Joback:
     vapor_pressure_params : dict
         Vapor pressure G and k parameters for the Riedel-Plank-Miller [2]
         equation [bar].
-
-    Bibliography
-    ------------
-    [1] Joback, K. G., & Reid, R. C. (1987). ESTIMATION OF PURE-COMPONENT
-    PROPERTIES FROM GROUP-CONTRIBUTIONS. Chemical Engineering Communications,
-    57(1–6), 233–243. https://doi.org/10.1080/00986448708960487
-
-    [2] Joback, K. G. (1989). Designing molecules possessing desired physical
-    property values [Thesis (Ph. D.), Massachusetts Institute of Technology].
-    https://dspace.mit.edu/handle/1721.1/14191
     """
 
     def __init__(
@@ -156,7 +146,7 @@ def heat_capacity_liquid(
     ) -> Union[float, NDArray]:
         """Calculate the liquid heat capacity [J/mol/K].
 
-        Uses the Rowlinson-Bondi [1-2] equation with the Joback estimated
+        Uses the Rowlinson-Bondi [4-5] equation with the Joback estimated
         properties.
 
         Parameters
@@ -168,15 +158,6 @@ def heat_capacity_liquid(
         -------
         Union[float, NDArray]
             Ideal gas heat capacity [J/mol/K].
-
-        Bibliography
-        ------------
-        [1] Bondi, A. (1966). Estimation of Heat Capacity of Liquids.
-        Industrial & Engineering Chemistry Fundamentals, 5(4), 442–449.
-        https://doi.org/10.1021/i160020a001
-
-        [2] Rowlinson, J. S., & Swinton, F. (2013). Liquids and liquid
-        mixtures: Butterworths monographs in chemistry. Butterworth-Heinemann
         """
         tr = temperature / self.critical_temperature
         w = self.acentric_factor
@@ -223,7 +204,7 @@ def vapor_pressure(
     ) -> Union[float, NDArray]:
         """Calculate the vapor pressure [bar].
 
-        Uses the Riedel-Plank-Miller [1] equation with the Joback estimated
+        Uses the Riedel-Plank-Miller [3] equation with the Joback estimated
         properties.
 
         Parameters
@@ -235,12 +216,6 @@ def vapor_pressure(
         -------
         Union[float, NDArray]
             Vapor pressure [bar]
-
-        Bibliography
-        ------------
-        [1] Joback, K. G. (1989). Designing molecules possessing desired
-        physical property values [Thesis (Ph. D.), Massachusetts Institute of
-        Technology]. https://dspace.mit.edu/handle/1721.1/14191
         """
         tr = temperature / self.critical_temperature
 

ugropy/model_getters.py

@@ -22,7 +22,7 @@
     unifac_matrix,
     unifac_subgroups,
 )
-from ugropy.core.get_groups import get_groups
+from ugropy.core.get_model_groups import get_groups
 
 
 def instantiate_chem_object(