From 6fa652d7c16ed6fe6bd170aeee301002e8dd3f70 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 8 Jan 2025 22:12:27 -0800 Subject: [PATCH] handle isolated case Emin --- pynta/coveragedependence.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/pynta/coveragedependence.py b/pynta/coveragedependence.py index 8069c4f1..57670a35 100644 --- a/pynta/coveragedependence.py +++ b/pynta/coveragedependence.py @@ -2102,7 +2102,10 @@ def get_configs_for_calculation(configs_of_concern_by_admol,Ncoad_energy_by_admo grps = v[2] Nocc = len([a for a in m.atoms if a.is_surface_site() and any(not a2.is_surface_site() for a2 in a.bonds.keys())]) configs_of_concern.append(v) - Emin = Ncoad_energy_by_admol[admol_name][Nocc-Nocc_isolated] + if Nocc-Nocc_isolated == 0: + Emin = 0.0 + else: + Emin = Ncoad_energy_by_admol[admol_name][Nocc-Nocc_isolated] for grp in grps: if grp in group_to_occurence_admol: group_to_occurence_admol[grp] += np.exp(-(E-Emin)/(8.314*T))