Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step.

dpgen/generator/run.py

@@ -4437,20 +4437,18 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None):
         sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output" % ss))
         sys_output.sort()
         tcount += len(sys_output)
-        all_sys = None
+        all_sys = dpdata.MultiSystems(type_map=jdata["type_map"])
         for oo in sys_output:
-            _sys = dpdata.LabeledSystem(oo, fmt="cp2k/output")
-            # _sys.check_type_map(type_map = jdata['type_map'])
-            if all_sys is None:
-                all_sys = _sys
-            else:
-                all_sys.append(_sys)
+            _sys = dpdata.LabeledSystem(
+                oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]
+            )
+            all_sys.append(_sys)
+            icount += 1
 
-        icount += len(all_sys)
         if (all_sys is not None) and (len(all_sys) > 0):
             sys_data_path = os.path.join(work_path, "data.%s" % ss)
             all_sys.to_deepmd_raw(sys_data_path)
-            all_sys.to_deepmd_npy(sys_data_path, set_size=len(sys_output))
+            all_sys.to_deepmd_npy(sys_data_path)
 
     if tcount == 0:
         rfail = 0.0

pyproject.toml

@@ -19,7 +19,8 @@ classifiers = [
 ]
 dependencies = [
     'numpy>=1.14.3',
-    'dpdata>=0.2.16',
+    'dpdata>=0.2.17',
+    'cp2kdata>=0.6.6',
     'pymatgen>=2022.11.1',
     'ase',
     'monty>2.0.0',

tests/generator/test_post_fp.py

@@ -281,7 +281,7 @@ def setUp(self):
         post_fp(0, jdata)
         self.system_1 = dpdata.LabeledSystem("iter.000000/orig", fmt="deepmd/raw")
         self.system_2 = dpdata.LabeledSystem(
-            "iter.000000/02.fp/data.000", fmt="deepmd/raw"
+            "iter.000000/02.fp/data.000/C2H2N2", fmt="deepmd/raw"
         )