From b20af5841460d5c69c4977d6fb9ce33ca361e354 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Tue, 7 Jan 2025 12:26:33 -0500 Subject: [PATCH] added a TODO for the xyz parsing bug #102 --- src/chemcoord/cartesian_coordinates/_cartesian_class_io.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/chemcoord/cartesian_coordinates/_cartesian_class_io.py b/src/chemcoord/cartesian_coordinates/_cartesian_class_io.py index 94e570f7..0f4204d0 100644 --- a/src/chemcoord/cartesian_coordinates/_cartesian_class_io.py +++ b/src/chemcoord/cartesian_coordinates/_cartesian_class_io.py @@ -173,6 +173,7 @@ def read_xyz(cls, buf, start_index=0, get_bonds=True, nrows=nrows, sep=r'\s+', names=['atom', 'x', 'y', 'z'], engine=engine) + # TODO explicitly cast to float remove_digits = partial(re.sub, r'[0-9]+', '') frame['atom'] = frame['atom'].apply( lambda x: remove_digits(x).capitalize())