refactor(abacus): get energy by keyword "final etot is" in abacus/scf (#417)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: pxlxingliang

dpdata/abacus/scf.py

@@ -109,16 +109,16 @@ def get_coords(celldm, cell, geometry_inlines, inlines=None):
 
 def get_energy(outlines):
     Etot = None
-    for line in outlines:
-        if "!FINAL_ETOT_IS" in line:
-            Etot = float(line.split()[1])  # in eV
-            break
-    if not Etot:
-        return Etot, False
-    for line in outlines:
-        if "convergence has NOT been achieved!" in line:
+    for line in reversed(outlines):
+        if "final etot is" in line:
+            Etot = float(line.split()[-2])  # in eV
+            return Etot, True
+        elif "convergence has NOT been achieved!" in line:
+            return Etot, False
+        elif "convergence has not been achieved" in line:
             return Etot, False
-    return Etot, True
+
+    return Etot, False
 
 
 def get_force(outlines, natoms):

tests/test_abacus_pw_scf.py

@@ -7,7 +7,19 @@
 bohr2ang = LengthConversion("bohr", "angstrom").value()
 
 
-class TestABACUSSinglePointEnergy:
+class TestABACUSLabeledOutput(unittest.TestCase):
+    def setUp(self):
+        shutil.copy("abacus.scf/INPUT.ok", "abacus.scf/INPUT")
+        self.system_ch4 = dpdata.LabeledSystem("abacus.scf", fmt="abacus/scf")
+        # self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf')
+        self.system_ch4_unlabeled = dpdata.System(
+            "abacus.scf/STRU.ch4", fmt="abacus/stru"
+        )
+
+    def tearDown(self):
+        if os.path.isfile("abacus.scf/INPUT"):
+            os.remove("abacus.scf/INPUT")
+
     def test_atom_names(self):
         self.assertEqual(self.system_ch4.data["atom_names"], ["C", "H"])
         # self.assertEqual(self.system_h2o.data['atom_names'], ['O','H'])
@@ -112,20 +124,6 @@ def test_energy(self):
         # self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy)
 
 
-class TestABACUSLabeledOutput(unittest.TestCase, TestABACUSSinglePointEnergy):
-    def setUp(self):
-        shutil.copy("abacus.scf/INPUT.ok", "abacus.scf/INPUT")
-        self.system_ch4 = dpdata.LabeledSystem("abacus.scf", fmt="abacus/scf")
-        # self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf')
-        self.system_ch4_unlabeled = dpdata.System(
-            "abacus.scf/STRU.ch4", fmt="abacus/stru"
-        )
-
-    def tearDown(self):
-        if os.path.isfile("abacus.scf/INPUT"):
-            os.remove("abacus.scf/INPUT")
-
-
 class TestABACUSLabeledOutputFail(unittest.TestCase):
     def setUp(self):
         shutil.copy("abacus.scf/INPUT.fail", "abacus.scf/INPUT")