fix(abacus): get ION step by searching "ION=" in relax job

dpgen/auto_test/lib/abacus.py

@@ -415,10 +415,17 @@ def final_stru(abacus_path):
             with open(logf) as f1:
                 lines = f1.readlines()
             for i in range(1, len(lines)):
-                if lines[-i][36:41] == "istep":
-                    max_step = int(lines[-i].split()[-1])
+                max_step = ""
+                if "ALGORITHM --------------- ION=" in lines[-i]:
+                    index_ben = lines[-i].index("ION=") + 4
+                    index_end = lines[-i].index("ELEC")
+                    max_step = int(lines[-i][index_ben:index_end])
+                    if max_step < 2:
+                        max_step = ""
+                    else:
+                        max_step -= 2
                     break
-            return "OUT.%s/STRU_ION%d_D" % (suffix, max_step)
+            return "OUT.%s/STRU_ION%s_D" % (suffix, str(max_step))
     elif calculation == "md":
         with open(logf) as f1:
             lines = f1.readlines()

tests/auto_test/equi/abacus/INPUT.outstru

@@ -0,0 +1,21 @@
+INPUT_PARAMETERS
+#Parameters (5.Mixing)
+suffix ABACUS
+calculation cell-relax
+symmetry 1
+pseudo_type upf201
+ecutwfc 60
+scf_thr 1e-7
+scf_nmax 100
+basis_type pw
+smearing_method gauss
+smearing_sigma 0.002
+mixing_type pulay
+mixing_beta 0.3
+ks_solver cg
+cal_stress 1
+kspacing 0.2
+relax_nmax 100
+force_thr_ev 0.01
+stress_thr 0.1
+out_stru 1

tests/auto_test/equi/abacus/STRU_ION47_D

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.88972612546
+
+LATTICE_VECTORS
+4.01993427025 7.2584598854e-31 7.13301566977e-30 #latvec1
+7.2584598854e-31 4.01993427025 1.22599728095e-29 #latvec2
+7.13301566977e-30 1.22599728095e-29 4.01993427025 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+Al #label
+0 #magnetism
+4 #number of atoms
+0  0  0  m  1  1  1
+0  0.5  0.5  m  1  1  1
+0.5  0  0.5  m  1  1  1
+0.5  0.5  0  m  1  1  1

tests/auto_test/test_abacus_property.py

@@ -102,6 +102,35 @@ def test_make_property(self):
                 ),
             )
 
+    def test_make_property_outstru(self):
+        os.remove(os.path.join(self.equi_path, "INPUT"))
+        shutil.copy(
+            os.path.join(self.source_path, "INPUT.outstru"),
+            os.path.join(self.equi_path, "INPUT"),
+        )
+        shutil.copy(
+            os.path.join(self.source_path, "STRU_ION47_D"),
+            os.path.join(self.equi_path, "OUT.ABACUS/STRU_ION47_D"),
+        )
+        property = {"type": "eos", "vol_start": 0.85, "vol_end": 1.15, "vol_step": 0.01}
+        make_property(self.jdata["structures"], self.jdata["interaction"], [property])
+        self.assertTrue(os.path.exists(os.path.join(self.conf_path, "eos_00")))
+        self.assertTrue(os.path.exists(os.path.join(self.conf_path, "eos_00", "INPUT")))
+        for ii in glob.glob(os.path.join(self.conf_path, "eos_00", "task.*")):
+            self.assertTrue(os.path.exists(os.path.join(ii, "INPUT")))
+            self.assertTrue(os.path.exists(os.path.join(ii, "pp_orb")))
+            self.assertTrue(os.path.exists(os.path.join(ii, "KPT")))
+            self.assertTrue(os.path.exists(os.path.join(ii, "STRU")))
+            self.assertEqual(
+                os.path.realpath(os.path.join(ii, "pp_orb", "Al_ONCV_PBE-1.0.upf")),
+                os.path.realpath(
+                    os.path.join(
+                        self.jdata["interaction"]["potcar_prefix"],
+                        "Al_ONCV_PBE-1.0.upf",
+                    )
+                ),
+            )
+
     def test_make_property_eos(self):
         property = {"type": "eos", "vol_start": 0.85, "vol_end": 1.15, "vol_step": 0.01}
         work_path = os.path.join(self.conf_path, "eos_00")