From 70db9301794f19d945fa933d4fc7d44c17e06140 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 1 Oct 2024 09:12:55 +0100 Subject: [PATCH] Update default model names. --- emle/calculator.py | 4 ++-- emle/models/_emle.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/emle/calculator.py b/emle/calculator.py index 1af3d24..3d8cca3 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -229,8 +229,8 @@ class EMLECalculator: # Create the name of the default model file for each alpha mode. _default_models = { - "species": _os.path.join(_resource_dir, "emle_qm7_aev.mat"), - "reference": _os.path.join(_resource_dir, "emle_qm7_aev_alphagpr.mat"), + "species": _os.path.join(_resource_dir, "emle_qm7_aev_species.mat"), + "reference": _os.path.join(_resource_dir, "emle_qm7_aev_reference.mat"), } # Store the list of supported species. diff --git a/emle/models/_emle.py b/emle/models/_emle.py index 364906a..0fa2a6b 100644 --- a/emle/models/_emle.py +++ b/emle/models/_emle.py @@ -74,8 +74,8 @@ class EMLE(_torch.nn.Module): # Create the name of the default model file for each alpha mode. _default_models = { - "species": _os.path.join(_resource_dir, "emle_qm7_aev.mat"), - "reference": _os.path.join(_resource_dir, "emle_qm7_aev_alphagpr.mat"), + "species": _os.path.join(_resource_dir, "emle_qm7_aev_species.mat"), + "reference": _os.path.join(_resource_dir, "emle_qm7_aev_reference.mat"), } # Store the list of supported species.