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correcting enthalpy increment and heat capacity equations for gas species #17

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correcting enthalpy increment and heat capacity equations for gas species #17

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74947bb
In the gas phase, enthalpy must have an added PV term, and onstant pr…
kirkbadger18 Mar 16, 2026
4519b33
fixed small bug that caused current node species to be double counted…
kirkbadger18 Apr 8, 2026
b925ee0
Merge pull request #2 from kirkbadger18/fix_gas_thermo
kirkbadger18 Apr 8, 2026
c7acd18
removing diagnostic print statement
kirkbadger18 Apr 8, 2026
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2 changes: 2 additions & 0 deletions new_workflow/adsorption_correction.py
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Original file line number Diff line number Diff line change
Expand Up @@ -168,6 +168,8 @@ def _add_Group_object_as_data(self):
con_str = self.tree[node_id].data['connectivity_string']
subtree = self.tree.subtree(node_id)
for subnode_id in subtree.expand_tree():
if subnode_id == node_id: # skip self
continue
tmpgasnames = subtree[subnode_id].data['gas_precursors']
tmpadsnames = subtree[subnode_id].data['adsorbates']
gas_names.extend(tmpgasnames)
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