From 506c28542cf141e8ba13dc78e5b46cd9a4a680b7 Mon Sep 17 00:00:00 2001 From: doublylinkedlist Date: Mon, 11 Sep 2023 04:08:20 -0500 Subject: [PATCH] Add files via upload --- mofa/simulation/raspa.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mofa/simulation/raspa.py b/mofa/simulation/raspa.py index 51f861e3..d6d5949b 100644 --- a/mofa/simulation/raspa.py +++ b/mofa/simulation/raspa.py @@ -477,7 +477,7 @@ def rewrite_cif( atom_df["element"] = [re.sub("[0-9]+", "", x) for x in atom_df["comment"]] atom_str = atom_df[["comment", "element", "fx", "fy", "fz", "q"]].to_string( - header=None, index=None, col_space=[10, 8, 20, 20, 20], justify="left") + header=None, index=None, col_space=[10, 8, 20, 20, 20, 10], justify="left") a, b, c, alpha, beta, gamma = [ float(x) for x in cifbox.split(":")[1].strip().split(",")] cosa = np.cos(np.deg2rad(alpha))