From 56fd651dbb571d51713f05c0f7d26ea651844851 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Thu, 4 Aug 2022 12:50:06 +0800 Subject: [PATCH] fix bug of no funding fp_params --- dpgen/generator/run.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 40268a4e3..3d80cde4f 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -3063,6 +3063,14 @@ def run_fp (iter_index, backward_files = ['output'] run_fp_inner(iter_index, jdata, mdata, forward_files, backward_files, _qe_check_fin, log_file = 'output') elif fp_style == "abacus/scf": + fp_params = {} + if 'user_fp_params' in jdata.keys() : + fp_params = jdata['user_fp_params'] + elif 'fp_incar' in jdata.keys(): + fp_input_path = jdata['fp_incar'] + assert(os.path.exists(fp_input_path)) + fp_input_path = os.path.abspath(fp_input_path) + fp_params = get_abacus_input_parameters(fp_input_path) forward_files = ["INPUT", "STRU"] if 'kspacing' not in fp_params.keys(): forward_files = ["INPUT","STRU","KPT"]