Merge branch 'master' of github.com:CalebBell/chemicals

Author: CalebBell

chemicals/reaction.py

@@ -1067,7 +1067,6 @@ def balance_stoichiometry(matrix, rounding=9, allow_fractional=False):
     >>> balance_stoichiometry(matrix, allow_fractional=True)
     [1.0, 1.25, 1.0, 1.5]
 
-    This algorithm relies on `scipy`.
     The behavior of this function for inputs which do not have a unique
     solution is undefined.
 
@@ -1090,11 +1089,14 @@ def balance_stoichiometry(matrix, rounding=9, allow_fractional=False):
        Maple To Obtain Chemical Equations." Journal of Chemical Education
        74, no. 11 (November 1, 1997): 1369. https://doi.org/10.1021/ed074p1369.
     '''
-    import scipy.linalg
-    done = scipy.linalg.null_space(matrix, rcond=None)
-    if len(done[0]) > 1:
-        raise ValueError("No solution")
-    d = done[:, 0].tolist()
+    from fluids.numerics import null_space
+    null_vectors = null_space(matrix, rcond=None)
+    
+    if not null_vectors or len(null_vectors[0]) == 0:
+        raise ValueError("No solution found")
+    
+    # Take the first null vector (assuming unique solution)
+    d = [row[0] for row in null_vectors]
     min_value_inv = 1.0/min(d, key=abs)
     d = [i*min_value_inv for i in d]
     d = [round_to_significant(v, rounding) for v in d]

requirements.txt

@@ -1,4 +1,4 @@
 numpy
 scipy>=1.6.0
 pandas
-fluids>=1.0.27
+fluids>=1.1.0

requirements_docs.txt

@@ -3,7 +3,7 @@ scipy
 numpydoc
 pint
 nbsphinx
-fluids>=1.0.27
+fluids>=1.1.0
 IPython
 ipython
 numba

requirements_test.txt

@@ -2,7 +2,7 @@ numpy
 scipy
 pandas
 sympy
-fluids>=1.0.27
+fluids>=1.1.0
 pytest
 pytest-cov
 coveralls

requirements_test_multiarch.txt

@@ -1,5 +1,5 @@
 sympy
-fluids>=1.0.27
+fluids>=1.1.0
 pytest
 pytest-cov
 pint

setup.py

@@ -115,7 +115,7 @@ def run(self):
   version = '1.3.2',
   description = 'Chemical properties component of Chemical Engineering Design Library (ChEDL)',
   author = 'Caleb Bell',
-  install_requires=['fluids>=1.0.27', "scipy>=1.6.0", 'numpy', 'pandas'],
+  install_requires=['fluids>=1.1.0', "scipy>=1.6.0", 'numpy', 'pandas'],
   extras_require = {
       'Coverage documentation':  ['wsgiref>=0.1.2', 'coverage>=4.0.3']
   },