diff --git a/bin/emle-server b/bin/emle-server index d724ee8..e6fb8e2 100755 --- a/bin/emle-server +++ b/bin/emle-server @@ -183,6 +183,7 @@ parser.add_argument( "--features", type=str, help="the type of feature used by the model ('soap' or 'aev')", + choices=["soap", "aev"], required=False, ) parser.add_argument( diff --git a/emle/calculator.py b/emle/calculator.py index 055d856..e22bba7 100644 --- a/emle/calculator.py +++ b/emle/calculator.py @@ -1158,6 +1158,8 @@ def __init__( "cuda" if _torch.cuda.is_available() else "cpu" ) + if features is None: + features = "soap" if not isinstance(features, str): msg = "'features' must be of type 'str'" _logger.error(msg)