modify grep command to align with ABACUS new output format (for conv)

Author: xuan112358

deepks/iterate/template_abacus.py

@@ -284,8 +284,8 @@ def make_run_scf_abacus(systems_train, systems_test=None,
             for f in range(nframes):
                 singletask["command"]=str(f"cd {sys_name[i]}/ABACUS/{f}/ &&  \
                     {run_cmd} -n {task_per_node} {abacus_path} > {outlog} 2>{errlog}  &&  \
-                    echo {f}`grep convergence ./OUT.ABACUS/running_scf.log` > conv  &&  \
-                    echo {f}`grep convergence ./OUT.ABACUS/running_scf.log`")
+                    echo {f}`grep -i converge ./OUT.ABACUS/running_scf.log` > conv  &&  \
+                    echo {f}`grep -i converge ./OUT.ABACUS/running_scf.log`")
                 singletask["task_work_path"]="."
                 singletask["forward_files"]=[str(f"./{sys_name[i]}/ABACUS/{f}/")]
                 singletask["backward_files"]=[str(f"./{sys_name[i]}/ABACUS/{f}/")]
@@ -315,8 +315,8 @@ def make_run_scf_abacus(systems_train, systems_test=None,
                 batch_tasks.append(BatchTask(
                     cmds=str(f"cd {sys_name[i]}/ABACUS/{f}/ &&  \
                     {run_cmd} -n {task_per_node} {abacus_path} > {outlog} 2>{errlog}  &&  \
-                    echo {f}`grep convergence ./OUT.ABACUS/running_scf.log` > conv  &&  \
-                    echo {f}`grep convergence ./OUT.ABACUS/running_scf.log`"),
+                    echo {f}`grep -i converge ./OUT.ABACUS/running_scf.log` > conv  &&  \
+                    echo {f}`grep -i converge ./OUT.ABACUS/running_scf.log`"),
                     workdir="systems",
                     forward_files=[str(f"./{sys_name[i]}/ABACUS/{f}/")],
                     backward_files=[str(f"./{sys_name[i]}/ABACUS/{f}/")]
@@ -405,7 +405,8 @@ def gather_stats_abacus(systems_train, systems_test,
             # Check convergence of each frame
             with open(f"{sys_train_paths[i]}/ABACUS/{f}/conv","r") as conv_file:
                 ic=conv_file.read().split()
-                if "achieved" in ic and "not" not in ic:
+                ic = [item.strip('#') for item in ic]
+                if "CONVERGED" in ic and "NOT" not in ic:
                     conv[(int)(ic[0])]=True
 
             # Energy and eigenvalues of density matrix
@@ -668,7 +669,8 @@ def gather_stats_abacus(systems_train, systems_test,
             # Check convergence of each frame
             with open(f"{sys_test_paths[i]}/ABACUS/{f}/conv","r") as conv_file:
                 ic=conv_file.read().split()
-                if "achieved" in ic and "not" not in ic:
+                ic = [item.strip('#') for item in ic]
+                if "CONVERGED" in ic and "NOT" not in ic:
                     conv[(int)(ic[0])]=True
 
             # Energy and eigenvalues of density matrix

deepks/iterate/utils.py

@@ -64,7 +64,8 @@ def gather_system_data(nframes,data_dir,ref_dir,out_dir,npy_dict=NPY_DICT,**stat
     for f in range(nframes):
         with open(f"{data_dir}/{f}/conv", "r") as conv_file:
             ic = conv_file.read().split()
-            if "achieved" in ic and "not" not in ic:
+            ic = [item.strip('#') for item in ic]
+            if "CONVERGED" in ic and "NOT" not in ic:
                 c_list[(int)(ic[0])]=True
 
         for key, dicts in npy_dict["load"].items():