From 0ac41379eb907c148c0875cbec7d24765426a5d3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Wed, 29 Nov 2023 10:37:37 +0000 Subject: [PATCH] Bugfix parse Jij's for CPA without SOC --- aiida_kkr/tools/jij_tools.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/aiida_kkr/tools/jij_tools.py b/aiida_kkr/tools/jij_tools.py index 02c7642c..6521bdfb 100644 --- a/aiida_kkr/tools/jij_tools.py +++ b/aiida_kkr/tools/jij_tools.py @@ -35,9 +35,12 @@ def get_jijs_shells(jij_calc, verbose=False): try: tmp = np.loadtxt(f) except: + # this means we could not read the file which happens, for example, + # in case of CPA where "&" characters are inserted to mark the end of block f.seek(0) txt = f.readlines() - tmp = np.loadtxt(txt[:-1]) + txt = [line for line in txt if '&' not in line] + tmp = np.loadtxt(txt) # sort by radius jij_atom = tmp[tmp[:, 0].argsort()] if len(jij_atom[0]) > 4: