From 06a5643bea28984bd95cfe40dc9ba9b9559107a5 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 8 Jan 2025 14:32:21 -0800 Subject: [PATCH] get mace_fnames differently in __init__ --- pynta/almace/alCalc.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pynta/almace/alCalc.py b/pynta/almace/alCalc.py index da9c85ef..805a89aa 100644 --- a/pynta/almace/alCalc.py +++ b/pynta/almace/alCalc.py @@ -131,7 +131,7 @@ def __init__( f'Make sure the initial model directory ({initial}) has sufficient amount of models.' + 'Or make sure you supply an initial traning set to initial_atom', ) - mace_fnames = self.update_mlffs() + mace_fnames = sorted(self.get_fname_mlffs())[-self.num_committes:] super().__init__(mace_fnames, **kwargs) @@ -286,7 +286,7 @@ def save_train(self, atoms): def update_mlffs(self): """Update MLFF models based on new training data.""" for seed in range(self.num_committes): - if len(self.get_fname_mlffs()) < self.num_committes and self.current_train_fname is not None: + if len(self.get_fname_mlffs()) < self.num_committes: self.train_mace( self.current_train_fname.replace('.xyz', f'_{seed}.xyz'), self.current_train_fname.replace('.xyz', f'_{seed}_val.xyz'),