From 0cd96310e0f810c5b382f08a78b4e4087b601f05 Mon Sep 17 00:00:00 2001 From: skatnagallu Date: Wed, 4 Sep 2024 14:27:21 +0200 Subject: [PATCH 1/2] fixes the pattern in get_fermi to read negative fermi energies (cherry picked from commit 0bd4a2c2d558faf7f041d2320aa629a6847451c9) --- pyiron_atomistics/sphinx/output_parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron_atomistics/sphinx/output_parser.py b/pyiron_atomistics/sphinx/output_parser.py index 603149adb..f95249716 100644 --- a/pyiron_atomistics/sphinx/output_parser.py +++ b/pyiron_atomistics/sphinx/output_parser.py @@ -405,7 +405,7 @@ def get_convergence(self): return convergence def get_fermi(self): - pattern = r"Fermi energy:\s+(\d+\.\d+)\s+eV" + pattern = r"Fermi energy:\s+(-?\d+\.\d+)\s+eV" return np.array(re.findall(pattern, self.log_main)).astype(float) @property From a045e9cffbdbe732cbb76b836d790d13c3b5d904 Mon Sep 17 00:00:00 2001 From: skatnagallu Date: Tue, 17 Sep 2024 13:15:15 +0200 Subject: [PATCH 2/2] changes to spin detection --- pyiron_atomistics/sphinx/output_parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron_atomistics/sphinx/output_parser.py b/pyiron_atomistics/sphinx/output_parser.py index f95249716..ea4ddcd18 100644 --- a/pyiron_atomistics/sphinx/output_parser.py +++ b/pyiron_atomistics/sphinx/output_parser.py @@ -243,7 +243,7 @@ def index_permutation(self): @property def spin_enabled(self): - return len(re.findall("The spin for the label", self.log_file)) > 0 + return len(re.findall("Spin moment:", self.log_file)) > 0 @property def log_main(self):