Merge branch 'devel' into 0726_devel_zbl_ft

Author: iProzd

deepmd/utils/data_system.py

@@ -152,6 +152,51 @@ def __init__(
                 else:
                     raise RuntimeError("batch size must be specified for mixed systems")
                 self.batch_size = rule * np.ones(self.nsystems, dtype=int)
+            elif "max" == words[0]:
+                # Determine batch size so that batch_size * natoms <= rule, at least 1
+                if len(words) != 2:
+                    raise RuntimeError("batch size must be specified for max systems")
+                rule = int(words[1])
+                bs = []
+                for ii in self.data_systems:
+                    ni = ii.get_natoms()
+                    bsi = rule // ni
+                    if bsi == 0:
+                        bsi = 1
+                    bs.append(bsi)
+                self.batch_size = bs
+            elif "filter" == words[0]:
+                # Remove systems with natoms > rule, then set batch size like "max:rule"
+                if len(words) != 2:
+                    raise RuntimeError(
+                        "batch size must be specified for filter systems"
+                    )
+                rule = int(words[1])
+                filtered_data_systems = []
+                filtered_system_dirs = []
+                for sys_dir, data_sys in zip(self.system_dirs, self.data_systems):
+                    if data_sys.get_natoms() <= rule:
+                        filtered_data_systems.append(data_sys)
+                        filtered_system_dirs.append(sys_dir)
+                if len(filtered_data_systems) == 0:
+                    raise RuntimeError(
+                        f"No system left after removing systems with more than {rule} atoms"
+                    )
+                if len(filtered_data_systems) != len(self.data_systems):
+                    warnings.warn(
+                        f"Remove {len(self.data_systems) - len(filtered_data_systems)} systems with more than {rule} atoms"
+                    )
+                self.data_systems = filtered_data_systems
+                self.system_dirs = filtered_system_dirs
+                self.nsystems = len(self.data_systems)
+                bs = []
+                for ii in self.data_systems:
+                    ni = ii.get_natoms()
+                    bsi = rule // ni
+                    if bsi == 0:
+                        bsi = 1
+                    bs.append(bsi)
+                self.batch_size = bs
             else:
                 raise RuntimeError("unknown batch_size rule " + words[0])
         elif isinstance(self.batch_size, list):