From 4e6a439eed271e0d0a10bb8fd7743ce5b9e5d9d0 Mon Sep 17 00:00:00 2001 From: James Michael Goff Date: Fri, 12 Jan 2024 12:08:18 -0700 Subject: [PATCH] no longer accessing energy err as tensor --- fitsnap3lib/solvers/solver.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/fitsnap3lib/solvers/solver.py b/fitsnap3lib/solvers/solver.py index ab77bfc16..673797b1f 100644 --- a/fitsnap3lib/solvers/solver.py +++ b/fitsnap3lib/solvers/solver.py @@ -226,8 +226,8 @@ def error_analysis(self, a=None, b=None, w=None, fs_dict=None): energies_model = energies_model.squeeze() # # Evaluating single config still returns 1D tensor; squeeze for scalar. e_pred = energies_model.detach().numpy()/c.natoms # Model per-atom energy. # Custom networks need a further index. - if (self.config.sections["CALCULATOR"].calculator == "LAMMPSCUSTOM"): - e_pred = e_pred[0] + #if (self.config.sections["CALCULATOR"].calculator == "LAMMPSCUSTOM"): + # e_pred = e_pred[0] ae = abs(c.energy - e_pred) se = (c.energy - e_pred)**2