merge master

wanghan-iapcm · Aug 22, 2024 · 710ae6b · 710ae6b
2 parents 740a91a + 4967951
commit 710ae6b
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Showing 2 changed files with 3 additions and 4 deletions.
diff --git a/dpgen2/op/diffcsp_gen.py b/dpgen2/op/diffcsp_gen.py
@@ -1,4 +1,5 @@
 import os
+import subprocess
 from pathlib import (
     Path,
 )
@@ -90,8 +91,7 @@ def execute(
         except ValueError:
             raise RuntimeError("Path of DiffCSP model not provided.")
         model_path = args[i + 1]
-        ret = os.system(cmd)
-        assert ret == 0, "Command '%s' failed." % cmd
+        subprocess.run(cmd, shell=True, check=True)
         result_file = os.path.join(model_path, "eval_gen.pt")
         task_dir = "diffcsp.%s" % ip["task_id"]
         convert_pt_to_cif(result_file, task_dir)

diff --git a/dpgen2/op/run_relax.py b/dpgen2/op/run_relax.py
@@ -98,7 +98,7 @@ def execute(
             with open(os.path.join("relax_trajs", fname), "rb") as f:
                 try:
                     data = pickle.load(f)
-                except:
+                except Exception:
                     traceback.print_exc()
                     continue
             nsteps = len(data["energy"])
@@ -172,7 +172,6 @@ def execute(
                 header=header,
             )
             model_devis.append(model_devi_file)
-
         return OPIO(
             {
                 "trajs": trajs,