fix(abacus): fix deepks bug in autotest (deepmodeling#1163)

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

doc/autotest/Auto-test.md

@@ -43,7 +43,7 @@ The default of `potcar_prefix` is "".
 ```
 **ABACUS**:
 
-The default of `potcar_prefix` is "". The path of potcars/orb_files/deepks_desc is `potcar_prefix` + `potcars`/`orb_files`/`deepks_desc`.
+The default of `potcar_prefix` is "". The path of potcars/orb_files/deepks_desc is `potcar_prefix` + `potcars`/`orb_files`/`deepks_desc`/`deepks_model`.
 ```json
 	"interaction": {
 		"type":		"abacus",
@@ -52,7 +52,8 @@ The default of `potcar_prefix` is "". The path of potcars/orb_files/deepks_desc
 		"potcars":	{"Al": "pseudo_potential.al", "Mg": "pseudo_potential.mg"},
 		"orb_files": {"Al": "numerical_orb.al", "Mg": "numerical_orb.mg"},
 		"atom_masses": {"Al": 26.9815, "Mg":24.305},
-		"deepks_desc": "jle.orb"
+		"deepks_desc": "jle.orb",
+		"deepks_model": "model.ptg"
 	}
 ```
 **deepmd**:

dpgen/auto_test/ABACUS.py

@@ -20,6 +20,7 @@ def __init__(self, inter_parameter, path_to_poscar):
         self.potcars = inter_parameter.get("potcars", None)
         self.orbfile = inter_parameter.get("orb_files", None)
         self.deepks = inter_parameter.get("deepks_desc", None)
+        self.deepks_model = inter_parameter.get("deepks_model", None)
         self.path_to_poscar = path_to_poscar
         self.if_define_orb_file = False if self.orbfile == None else True
 
@@ -48,35 +49,69 @@ def make_potential_files(self, output_dir):
         os.chdir(output_dir)
         if not os.path.isdir("./pp_orb"):
             os.mkdir("./pp_orb")
-        for i in range(len(atom_names)):
-            pp_orb_file = [[pp_files[i], self.potcars]]
-            if orb_files != None:
-                pp_orb_file.append([orb_files[i], self.orbfile])
-            elif self.orbfile != None:
-                assert atom_names[i] in self.orbfile, (
-                    "orb_file of %s is not defined" % atom_names[i]
+
+        pp_orb_file = []
+        for iatom, atomname in enumerate(atom_names):
+            # pseudopotential file
+            if not self.potcars:
+                raise RuntimeError(
+                    "please specify the pseudopotential file for each atom type in 'potcars'"
                 )
-                pp_orb_file.append([self.orbfile[atom_names[i]], self.orbfile])
-
-            if dpks_descriptor != None:
-                pp_orb_file.append([dpks_descriptor[i], self.deepks])
-            elif self.deepks != None:
-                pp_orb_file.append([self.deepks, self.deepks])
-
-            for tmpf, tmpdict in pp_orb_file:
-                atom = atom_names[i]
-                if os.path.isfile(os.path.join(stru_path, tmpf)):
-                    linked_file = os.path.join(stru_path, tmpf)
-                elif tmpdict != None and os.path.isfile(
-                    os.path.join(pp_dir, tmpdict[atom])
-                ):
-                    linked_file = os.path.join(pp_dir, tmpdict[atom])
-                else:
-                    raise RuntimeError("Can not find file %s" % tmpf.split("/")[-1])
-                target_file = os.path.join("./pp_orb/", tmpf.split("/")[-1])
-                if os.path.isfile(target_file):
-                    os.remove(target_file)
-                os.symlink(linked_file, target_file)
+            if atomname not in self.potcars:
+                raise RuntimeError(
+                    "please specify the pseudopotential file of '%s'" % atomname
+                )
+            pp_orb_file.append([pp_files[iatom], self.potcars[atomname]])
+
+            # orbital file
+            if orb_files:
+                if not self.orbfile:
+                    raise RuntimeError(
+                        "Orbital file is defined in STRU, so please specify the orbital file for each atom type in parameter setting file by 'orb_files'"
+                    )
+                if atomname not in self.orbfile:
+                    raise RuntimeError(
+                        "please specify the orbital file of '%s'" % atomname
+                    )
+                pp_orb_file.append([orb_files[iatom], self.orbfile[atomname]])
+            elif self.orbfile:
+                dlog.warning(
+                    "Orbital is not needed by STRU, so ignore the setting of 'orb_files' in parameter setting file"
+                )
+
+        # dpks_descriptor
+        if dpks_descriptor:
+            if not self.deepks:
+                raise RuntimeError(
+                    "Deepks descriptor file is defined in STRU, so please specify in parameter setting file by 'deepks_desc'"
+                )
+            pp_orb_file.append([dpks_descriptor, self.deepks])
+        elif self.deepks:
+            dlog.warning(
+                "Deepks descriptor is not needed by STRU, so ignore the setting of 'deepks_desc' in parameter setting file"
+            )
+
+        # dpks model
+        if self.deepks_model:
+            pp_orb_file.append([self.deepks_model, self.deepks_model])
+
+        # link the files
+        for file_stru, file_param in pp_orb_file:
+            filename_in_stru = os.path.split(file_stru)[1]
+            filename_in_para = os.path.split(file_param)[1]
+            if filename_in_stru != filename_in_para:
+                dlog.warning(
+                    "file name in STRU is not match that defined in parameter setting file: '%s', '%s'."
+                    % (filename_in_stru, filename_in_para)
+                )
+
+            src_file = os.path.join(pp_dir, file_param)
+            if not os.path.isfile(src_file):
+                raise RuntimeError("Can not find file %s" % src_file)
+            tar_file = os.path.join("pp_orb", filename_in_stru)
+            if os.path.isfile(tar_file):
+                os.remove(tar_file)
+            os.symlink(src_file, tar_file)
 
         os.chdir(cwd)
 
@@ -167,6 +202,9 @@ def make_input_file(self, output_dir, task_type, task_param):
                 % incar["basis_type"]
             )
             raise RuntimeError(mess)
+        if "deepks_model" in incar:
+            model_file = os.path.split(incar["deepks_model"])[1]
+            self.modify_input(incar, "deepks_model", os.path.join("pp_orb", model_file))
         abacus.write_input(os.path.join(output_dir, "../INPUT"), incar)
         cwd = os.getcwd()
         os.chdir(output_dir)

tests/auto_test/abacus_input/INPUT.dpks

@@ -0,0 +1,27 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix          ABACUS
+calculation     relax
+symmetry        1
+pseudo_type     upf201
+
+#Parameters (2.Iteration)
+ecutwfc         60
+scf_thr         1e-7
+scf_nmax        100
+#Parameters (3.Basis)
+basis_type      pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma          0.002
+
+#Parameters (5.Mixing)
+mixing_type             pulay
+mixing_beta             0.3
+ks_solver               cg
+
+cal_stress 1
+kspacing 0.2
+
+deepks_model 	model.ptg

tests/auto_test/confs/fcc-Al-deepks/STRU

@@ -0,0 +1,26 @@
+ATOMIC_SPECIES
+Al 26.9815 ./pp_orb/Al_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+pp_orb/Al_gga_9au_100Ry_4s4p1d.orb
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+4.05 0.0 0.0
+0.0 4.05 0.0
+0.0 0.0 4.05
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+Al
+0.0
+4
+0.000000000000 0.000000000000 0.000000000000 1 1 1
+0.000000000000 2.025000000000 2.025000000000 1 1 1
+2.025000000000 0.000000000000 2.025000000000 1 1 1
+2.025000000000 2.025000000000 0.000000000000 1 1 1
+
+NUMERICAL_DESCRIPTOR
+pp_orb/jle.orb

tests/auto_test/test_abacus.py

@@ -62,7 +62,7 @@ def test_make_potential_files(self):
         self.assertTrue(
             os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_ONCV_PBE-1.0.upf"))
         )
-        self.assertTrue(
+        self.assertFalse(
             os.path.isfile(
                 os.path.join(self.equi_path, "pp_orb/Al_gga_9au_100Ry_4s4p1d.orb")
             )
@@ -232,3 +232,88 @@ def compare_dict(dict1, dict2):
                         self.assertTrue(dict1[key] == dict2[key])
 
         compare_dict(ret, ret_ref.as_dict())
+
+
+class TestABACUSDeepKS(unittest.TestCase):
+    def setUp(self):
+        self.jdata = {
+            "structures": ["confs/fcc-Al-deepks"],
+            "interaction": {
+                "type": "abacus",
+                "incar": "abacus_input/INPUT.dpks",
+                "potcar_prefix": "abacus_input",
+                "potcars": {"Al": "Al_ONCV_PBE-1.0.upf"},
+                "orb_files": {"Al": "Al_gga_9au_100Ry_4s4p1d.orb"},
+                "deepks_desc": "jle.orb",
+                "deepks_model": "model.ptg",
+            },
+            "relaxation": {
+                "cal_type": "relaxation",
+                "cal_setting": {
+                    "relax_pos": True,
+                    "relax_shape": True,
+                    "relax_vol": True,
+                },
+            },
+        }
+
+        self.conf_path = "confs/fcc-Al-deepks"
+        self.equi_path = "confs/fcc-Al-deepks/relaxation/relax_task"
+        self.source_path = "equi/abacus"
+        if not os.path.exists(self.equi_path):
+            os.makedirs(self.equi_path)
+
+        self.confs = self.jdata["structures"]
+        inter_param = self.jdata["interaction"]
+        self.task_param = self.jdata["relaxation"]
+        self.ABACUS = ABACUS(inter_param, os.path.join(self.conf_path, "STRU"))
+
+    def tearDown(self):
+        if os.path.exists("confs/fcc-Al-deepks/relaxation"):
+            shutil.rmtree("confs/fcc-Al-deepks/relaxation")
+
+    def test_make_potential_files(self):
+        if not os.path.exists(os.path.join(self.equi_path, "STRU")):
+            with self.assertRaises(FileNotFoundError):
+                self.ABACUS.make_potential_files(self.equi_path)
+        shutil.copy(
+            os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
+        )
+        self.ABACUS.make_potential_files(self.equi_path)
+        self.assertTrue(
+            os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_ONCV_PBE-1.0.upf"))
+        )
+        self.assertTrue(
+            os.path.isfile(
+                os.path.join(self.equi_path, "pp_orb/Al_gga_9au_100Ry_4s4p1d.orb")
+            )
+        )
+        self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "pp_orb/jle.orb")))
+        self.assertTrue(
+            os.path.isfile(os.path.join(self.equi_path, "pp_orb/model.ptg"))
+        )
+        self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "inter.json")))
+
+    def test_make_input_file_1(self):
+        param = self.task_param.copy()
+        param["cal_setting"] = {
+            "relax_pos": True,
+            "relax_shape": True,
+            "relax_vol": False,
+        }
+        shutil.copy(
+            os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
+        )
+        self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
+        self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
+        self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
+        self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
+        abacus_input = abacus_scf.get_abacus_input_parameters(
+            os.path.join(self.equi_path, "INPUT")
+        )
+        self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
+        self.assertEqual(abacus_input["fixed_axes"].lower(), "volume")
+        self.assertEqual(abacus_input["deepks_model"].lower(), "pp_orb/model.ptg")
+        self.assertTrue(
+            abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=False)
+        )

tests/auto_test/test_abacus_equi.py

@@ -34,6 +34,8 @@ class TestEqui(unittest.TestCase):
     def tearDown(self):
         if os.path.exists("confs/fcc-Al/relaxation"):
             shutil.rmtree("confs/fcc-Al/relaxation")
+        if os.path.exists("confs/fcc-Al/STRU.bk"):
+            os.remove("confs/fcc-Al/STRU.bk")
 
     def test_make_equi(self):
         confs = self.jdata["structures"]
@@ -57,14 +59,6 @@ def test_make_equi(self):
             pot1 = fp.read()
         self.assertEqual(pot0, pot1)
 
-        with open(os.path.join("abacus_input", "Al_gga_9au_100Ry_4s4p1d.orb")) as fp:
-            pot0 = fp.read()
-        with open(
-            os.path.join(target_path, "pp_orb", "Al_gga_9au_100Ry_4s4p1d.orb")
-        ) as fp:
-            pot1 = fp.read()
-        self.assertEqual(pot0, pot1)
-
         self.assertTrue(os.path.isfile(os.path.join(target_path, "KPT")))
 
         task_json_file = os.path.join(target_path, "task.json")

tests/auto_test/test_abacus_property.py

@@ -79,6 +79,8 @@ def tearDown(self):
             shutil.rmtree("confs/fcc-Al/interstitial_00")
         if os.path.exists("confs/fcc-Al/surface_00"):
             shutil.rmtree("confs/fcc-Al/surface_00")
+        if os.path.exists("confs/fcc-Al/gamma_00"):
+            shutil.rmtree("confs/fcc-Al/gamma_00")
 
     def test_make_property(self):
         property = {"type": "eos", "vol_start": 0.85, "vol_end": 1.15, "vol_step": 0.01}