From fb94697e4fa02c5f35da6a72c27b02d86c080de0 Mon Sep 17 00:00:00 2001 From: underhill1886 Date: Tue, 8 Apr 2025 07:56:29 -0400 Subject: [PATCH] Update calculator.py Change due to the modification in qha.fitting --- cij/core/calculator.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cij/core/calculator.py b/cij/core/calculator.py index 67fd895..8f3fbd9 100644 --- a/cij/core/calculator.py +++ b/cij/core/calculator.py @@ -111,7 +111,7 @@ def _calculate_pressure_static(self, order: int = 3): strains = calculate_eulerian_strain(volumes[0], volumes) strain_array = calculate_eulerian_strain(volumes[0], self.v_array) - _, static_energy_array = polynomial_least_square_fitting( + static_energy_array = polynomial_least_square_fitting( strains, static_energies, strain_array, order=order )