From a1f79346ab42501e565e4a680c179b07c955ae97 Mon Sep 17 00:00:00 2001 From: opd16 on bm16ctrl Date: Wed, 31 Jul 2024 16:48:13 +0200 Subject: [PATCH] store calc_path --- larch/xrd/struct2xas.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/larch/xrd/struct2xas.py b/larch/xrd/struct2xas.py index 107c6ba30..112c0d08b 100644 --- a/larch/xrd/struct2xas.py +++ b/larch/xrd/struct2xas.py @@ -176,12 +176,13 @@ def __init__( else: self.parent_path = parent_path self.folders = structure_folders() + self.calc_path = None self.njob = 0 self.jobs = [] self.tmpl_fdmnes = None self.tmpl_feff = None self.tmpl_sbatch = None - logger.info( + logger.debug( f"Frames: {self.nframes}, Absorbing sites: {self.nabs_sites}. (Indexes for frames and abs_sites start at 0)" ) @@ -856,6 +857,7 @@ def make_input_fdmnes( ) job.path = calc_path self.outdir = os.path.join(parent_path, calc_path) + self.calc_path = calc_path if template is None: template = os.path.join( @@ -1096,6 +1098,7 @@ def make_input_feff( ) job.path = calc_path self.outdir = os.path.join(parent_path, calc_path) + self.calc_path = calc_path if template is None: template = os.path.join(