From 8d0ec3c00efa73ae7e5f8329702b0b771b23b907 Mon Sep 17 00:00:00 2001 From: Sarath Menon Date: Tue, 5 Mar 2024 08:19:37 +0100 Subject: [PATCH] prevent div by 0 in liquid --- calphy/integrators.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/calphy/integrators.py b/calphy/integrators.py index 8fe0898..c2df276 100644 --- a/calphy/integrators.py +++ b/calphy/integrators.py @@ -576,7 +576,8 @@ def get_ideal_gas_fe(temp, rho, natoms, mass, concentration): fe = 0 for count, conc in enumerate(concentration): - fe += conc*(3*np.log(omega[count]) + np.log(rho) -1 + np.log(conc)) + if concentration[count] > 0: + fe += conc*(3*np.log(omega[count]) + np.log(rho) -1 + np.log(conc)) #return prefactor*(ta + tb + (1/(2*natoms))*np.log(2*np.pi*natoms)) return prefactor*fe