From 7574d03decfe1cd159e34242ee50707c28058baf Mon Sep 17 00:00:00 2001
From: tdprice-858 <>
Date: Mon, 9 Dec 2024 11:25:31 -0800
Subject: [PATCH] Fixed bug to generalize metal used

---
 pynta/postprocessing.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/pynta/postprocessing.py b/pynta/postprocessing.py
index 6771f622..78c3ff2d 100644
--- a/pynta/postprocessing.py
+++ b/pynta/postprocessing.py
@@ -569,6 +569,8 @@ def __init__(self,
         dT = 10.0  # temperature increment
         self.temperature = np.append(temperature, np.arange(T_low, T_high + dT, dT))
 
+        self.cat_element = cat_element
+
         def compute_heat_of_formation(self):
             '''asdfas'''
             # What do we do for other atomic adsorbed species?
@@ -718,6 +720,7 @@ def _get_vibrational_thermo(self):
             return
 
         def fit_NASA(self):
+            '''I have not yet check the math on all this stuff from Goldsmith group'''
             R = self.R
             heat_capacity = self.Cp
             reference_enthalpy = self.H[0]
@@ -832,8 +835,7 @@ def fit_NASA(self):
             rmg_line += "\t\t Tmin = (%.1F, 'K'),\n" % (298.0)
             rmg_line += "\t\t Tmax = (%.1F, 'K'),\n" % (max(temperature))
             rmg_line += "\t),\n"
-            # SHINAE CHANGE TO PT
-            rmg_line += '\tmetal = "Ag",\n'
+            rmg_line += f'\tmetal = {self.cat_element},\n'
             rmg_line += '\tfacet = "111",\n'
 
             self.thermo_lines = rmg_line
@@ -843,5 +845,7 @@ def fit_NASA(self):
 
             return
 
+        
+