From babdbf946a2e8681daed1744594463a0b8fa7582 Mon Sep 17 00:00:00 2001 From: Jintao Date: Wed, 2 Oct 2024 09:12:52 +0800 Subject: [PATCH] parser parses Orca input file --- arc/parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/parser.py b/arc/parser.py index 028d5e9405..fc8d18e59d 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -738,7 +738,7 @@ def parse_xyz_from_file(path: str) -> Optional[Dict[str, tuple]]: splits = line.split() if len(splits) == 2 and all([s.isdigit() for s in splits]): start_parsing = True - elif 'out' in file_extension or 'log' in file_extension: + elif 'out' in file_extension or 'log' in file_extension or 'in' in file_extension: xyz = parse_geometry(path) elif "yml" in file_extension or 'yaml' in file_extension: content = read_yaml_file(path=path)