Merge pull request #47 from ahxbcn/develop

Tests for plotting band with ABACUS calculation using PW basis

Author: pxlxingliang

src/abacusagent/modules/band.py

@@ -402,4 +402,4 @@ def abacus_cal_band(abacus_inputs_dir: Path,
         else:
             raise ValueError(f"Calculation mode {mode} not in ('pyatb', 'nscf')")
     except Exception as e:
-        return {'messsage': f"Calculating band failed: {e}"}
+        return {'message': f"Calculating band failed: {e}"}

tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/INPUT_pw

@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+calculation 	scf
+ecutwfc 	100
+scf_thr 	1e-05
+scf_nmax 	100
+smearing_method 	gauss
+smearing_sigma 	0.015
+mixing_type 	broyden
+mixing_beta 	0.2
+basis_type 	pw
+ks_solver 	dav_subspace
+kspacing        0.20
+nspin 	2

tests/integrate_test/abacus_inputs_dirs/Si-prim/INPUT_pw

@@ -0,0 +1,15 @@
+INPUT_PARAMETERS
+suffix                Si
+ntype                 1
+pseudo_dir            ./
+orbital_dir           ./
+nspin                 1
+ecutwfc               100
+scf_thr               1e-8
+basis_type            pw
+ks_solver             dav_subspace
+calculation           scf
+kspacing              0.14
+
+smearing_method       gaussian
+smearing_sigma        0.00001

tests/integrate_test/data/ref_results.json

@@ -62,6 +62,24 @@
             "band_gap": 0.0
         }
     },
+    "test_abacus_cal_band_pyatb_pw": 
+    {
+        "result": {
+            "message": "Calculating band failed: Pyatb mode is not supported for PW basis. Please use 'nscf' mode instead."
+        }
+    },
+    "test_abacus_cal_band_nscf_pw_nspin1": 
+    {
+        "result": {
+            "band_gap": 0.5583
+        }
+    },
+    "test_abacus_cal_band_nscf_pw_nspin2": 
+    {
+        "result": {
+            "band_gap": 0.0
+        }
+    },
     "test_abacus_dos_run_species": 
     {
         "result": {

tests/integrate_test/test_band.py

@@ -10,6 +10,9 @@
 initilize_test_env()
 
 class TestAbacusCalBand(unittest.TestCase):
+    """
+    Test tool function abacus_cal_band while ABACUS calculation uses LCAO basis.
+    """
     def setUp(self):
         self.test_dir = tempfile.TemporaryDirectory()
         self.addCleanup(self.test_dir.cleanup)
@@ -84,14 +87,92 @@ def test_abacus_cal_band_nscf_nspin1(self):
 
     def test_abacus_cal_band_nscf_nspin2(self):
         """
-        Test plot band structure in NSCF mode in nspin=1 case
+        Test plot band structure in NSCF mode in nspin=2 case
+        """
+        test_func_name = inspect.currentframe().f_code.co_name
+        ref_results = load_test_ref_result(test_func_name)
+
+        test_work_dir = self.test_path / test_func_name
+        shutil.copytree(self.abacus_inputs_dir_fe_bcc_prim, test_work_dir)
+        shutil.copy2(self.fe_stru_band, test_work_dir / "STRU")
+
+        outputs = abacus_cal_band(test_work_dir, mode='nscf')
+
+        band_calc_dir = outputs['band_calc_dir']
+        band_picture = outputs['band_picture']
+        self.assertIsInstance(band_calc_dir, get_path_type())
+        self.assertIsInstance(band_picture, get_path_type())
+        self.assertAlmostEqual(outputs['band_gap'], ref_results['band_gap'], places=4)
+
+class TestAbacusCalBandPw(unittest.TestCase):
+    """
+    Test tool function abacus_cal_band while ABACUS calculation uses PW basis.
+    """
+    def setUp(self):
+        self.test_dir = tempfile.TemporaryDirectory()
+        self.addCleanup(self.test_dir.cleanup)
+        self.test_path = Path(self.test_dir.name)
+        self.abacus_inputs_dir_si_prim = Path(__file__).parent / 'abacus_inputs_dirs/Si-prim/'
+        self.abacus_inputs_dir_fe_bcc_prim = Path(__file__).parent / 'abacus_inputs_dirs/Fe-BCC-prim/'
+        self.si_stru_band = self.abacus_inputs_dir_si_prim / "STRU_band"
+        self.input_pw_si = self.abacus_inputs_dir_si_prim / "INPUT_pw"
+        self.fe_stru_band = self.abacus_inputs_dir_fe_bcc_prim / "STRU_band"
+        self.input_pw_fe= self.abacus_inputs_dir_fe_bcc_prim / "INPUT_pw"
+
+        self.original_cwd = os.getcwd()
+        os.chdir(self.test_path)
+
+    def tearDown(self):
+        os.chdir(self.original_cwd)
+
+    def test_abacus_cal_band_pyatb_pw(self):
+        """
+        Test plot band structure in PYATB mode using PW basis. Should return a message.
+        """
+        test_func_name = inspect.currentframe().f_code.co_name
+        ref_results = load_test_ref_result(test_func_name)
+
+        test_work_dir = self.test_path / test_func_name
+        shutil.copytree(self.abacus_inputs_dir_si_prim, test_work_dir)
+        shutil.copy2(self.si_stru_band, test_work_dir / "STRU")
+        shutil.copy2(self.input_pw_si, test_work_dir / "INPUT")
+
+        outputs = abacus_cal_band(test_work_dir, mode='pyatb')
+        print(outputs)
+        self.assertEqual(outputs['message'], ref_results['message'])
+
+    def test_abacus_cal_band_nscf_pw_nspin1(self):
+        """
+        Test plot band structure in NSCF mode using PW basis in nspin=1 case
+        """
+        test_func_name = inspect.currentframe().f_code.co_name
+        ref_results = load_test_ref_result(test_func_name)
+
+        test_work_dir = self.test_path / test_func_name
+        shutil.copytree(self.abacus_inputs_dir_si_prim, test_work_dir)
+        shutil.copy2(self.si_stru_band, test_work_dir / "STRU")
+        shutil.copy2(self.input_pw_si, test_work_dir / "INPUT")
+
+        outputs = abacus_cal_band(test_work_dir, mode='nscf')
+        print(outputs)
+
+        band_calc_dir = outputs['band_calc_dir']
+        band_picture = outputs['band_picture']
+        self.assertIsInstance(band_calc_dir, get_path_type())
+        self.assertIsInstance(band_picture, get_path_type())
+        self.assertAlmostEqual(outputs['band_gap'], ref_results['band_gap'], places=4)
+
+    def test_abacus_cal_band_nscf_pw_nspin2(self):
+        """
+        Test plot band structure in NSCF mode using PW basis in nspin=2 case
         """
         test_func_name = inspect.currentframe().f_code.co_name
         ref_results = load_test_ref_result(test_func_name)
 
         test_work_dir = self.test_path / test_func_name
         shutil.copytree(self.abacus_inputs_dir_fe_bcc_prim, test_work_dir)
         shutil.copy2(self.fe_stru_band, test_work_dir / "STRU")
+        shutil.copy2(self.input_pw_fe, test_work_dir / "INPUT")
 
         outputs = abacus_cal_band(test_work_dir, mode='nscf')