fix bug of no funding fp_params (#842)

deepmodeling · Aug 5, 2022 · 40f66fd · 40f66fd
1 parent db6c8f1
commit 40f66fd
Showing 1 changed file with 8 additions and 0 deletions.
diff --git 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"]