fix: remove all tmp potential model files

ZLI-afk · Jan 13, 2024 · 24bc85f · 24bc85f
1 parent f7c30c1
commit 24bc85f
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py
@@ -261,8 +261,10 @@ def execute(self, op_in: OPIO) -> OPIO:
         )
         # remove potential files in each md task
         os.chdir(abs_path_to_prop)
-        cmd = "for kk in task.*; do cd $kk; rm *.pb; cd ..; done"
-        subprocess.call(cmd, shell=True)
+        inter_files_name = inter_param["model"]
+        for file in inter_files_name:
+            cmd = f"for kk in task.*; do cd $kk; rm -f {file}; cd ..; done"
+            subprocess.call(cmd, shell=True)
 
         os.chdir(cwd)
         out_path = Path(cwd) / 'retrieve_pool'

diff --git a/apex/reporter/property_report.py b/apex/reporter/property_report.py
@@ -309,7 +309,7 @@ def dash_table(res_data: dict, decimal: int = 3, **kwargs) -> dash_table.DataTab
             struct_e.append(float(v[1]))
             equi_e.append(float(v[2]))
         df = pd.DataFrame({
-            "Interstitial type": inter_struct,
+            "Initial configuration ": inter_struct,
             "E_form (eV)": round_format(inter_form_e, decimal),
             "E_defect (eV)": round_format(struct_e, decimal),
             "E_equi (eV)": round_format(equi_e, decimal),