Update gmso_equation_compare.py

Changed back to only OPLS dihedral using sympy.nsimplify as it is less efficient than symengine.sympify, and the only way to get the non-integer valuse for OPLS working

mosdef_gomc/utils/gmso_equation_compare.py

@@ -4,10 +4,12 @@
 # import signac
 import xml.etree.ElementTree as ET
 
+import symengine
 import sympy
 import unyt as u
 
-# Although,'symengine.sympify' from 'import symengine ' is faster, it was changed to 'sympy.nsimplify' as it changes
+# Although,'symengine.sympify' from 'import symengine ' is faster, it was changed to 'sympy.nsimplify' for some
+# with the 0.5 decimals in it like as it changes
 # improves the solving of the code by also solving 0.5 or other non-integers with integers.
 
 
@@ -46,7 +48,8 @@ def evaluate_nonbonded_lj_format_with_scaler(new_lj_form, base_lj_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_lj_form) / sympy.nsimplify(base_lj_form),
+                - symengine.sympify(new_lj_form) 
+                / symengine.sympify(base_lj_form),
                 Rmin - sigma * two ** (1 / 6),
                 two - 2,
             ],
@@ -97,8 +100,8 @@ def evaluate_nonbonded_mie_format_with_scaler(new_mie_form, base_mie_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_mie_form)
-                / sympy.nsimplify(base_mie_form),
+                - symengine.sympify(new_mie_form)
+                / symengine.sympify(base_mie_form),
             ],
             [eqn_ratio],
         )
@@ -148,8 +151,8 @@ def evaluate_nonbonded_exp6_format_with_scaler(new_exp6_form, base_exp6_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_exp6_form)
-                / sympy.nsimplify(base_exp6_form),
+                - symengine.sympify(new_exp6_form)
+                / symengine.sympify(base_exp6_form),
             ],
             [eqn_ratio],
         )
@@ -367,8 +370,8 @@ def evaluate_harmonic_bond_format_with_scaler(new_bond_form, base_bond_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_bond_form)
-                / sympy.nsimplify(base_bond_form),
+                - symengine.sympify(new_bond_form)
+                / symengine.sympify(base_bond_form),
             ],
             [eqn_ratio],
         )
@@ -414,8 +417,8 @@ def evaluate_harmonic_angle_format_with_scaler(new_angle_form, base_angle_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_angle_form)
-                / sympy.nsimplify(base_angle_form),
+                - symengine.sympify(new_angle_form)
+                / symengine.sympify(base_angle_form),
             ],
             [eqn_ratio],
         )
@@ -461,8 +464,8 @@ def evaluate_harmonic_torsion_format_with_scaler(
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_torsion_form)
-                / sympy.nsimplify(base_torsion_form),
+                - symengine.sympify(new_torsion_form)
+                / symengine.sympify(base_torsion_form),
             ],
             [eqn_ratio],
         )
@@ -557,8 +560,8 @@ def evaluate_periodic_torsion_format_with_scaler(
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_torsion_form)
-                / sympy.nsimplify(base_torsion_form),
+                - symengine.sympify(new_torsion_form)
+                / symengine.sympify(base_torsion_form),
             ],
             [eqn_ratio],
         )
@@ -604,8 +607,8 @@ def evaluate_RB_torsion_format_with_scaler(new_torsion_form, base_torsion_form):
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_torsion_form)
-                / sympy.nsimplify(base_torsion_form),
+                - symengine.sympify(new_torsion_form)
+                / symengine.sympify(base_torsion_form),
             ],
             [eqn_ratio],
         )
@@ -651,8 +654,8 @@ def evaluate_harmonic_improper_format_with_scaler(
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_improper_form)
-                / sympy.nsimplify(base_improper_form),
+                - symengine.sympify(new_improper_form)
+                / symengine.sympify(base_improper_form),
             ],
             [eqn_ratio],
         )
@@ -698,8 +701,8 @@ def evaluate_periodic_improper_format_with_scaler(
         values = sympy.nonlinsolve(
             [
                 eqn_ratio
-                - sympy.nsimplify(new_improper_form)
-                / sympy.nsimplify(base_improper_form),
+                - symengine.sympify(new_improper_form)
+                / symengine.sympify(base_improper_form),
             ],
             [eqn_ratio],
         )