UT: add UT for create_disturb_abacus_dev

dpgen/data/tools/create_random_disturb.py

@@ -8,7 +8,7 @@
 
 import numpy as np
 import ase.io
-import io_lammps
+import dpgen.data.tools.io_lammps as io_lammps
 
 from dpgen.generator.lib.abacus_scf import get_abacus_STRU, make_abacus_scf_stru
 

tests/data/STRU.hcp

@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+Al 26.982 Al.PD04.PBE.UPF
+
+NUMERICAL_ORBITAL
+./Al_gga_10au_100Ry_3s3p3d.orb
+
+LATTICE_CONSTANT
+1.889716
+
+LATTICE_VECTORS
+    1.42857    -2.47436     0.00000
+    1.42857     2.47436     0.00000
+    0.00000     0.00000     9.29698
+
+ATOMIC_POSITIONS
+Direct
+Al
+0.0
+4
+  0.0000000   0.0000000   0.5000000 1 1 1
+  0.6666670   0.3333330   0.7500000 1 1 1
+  0.0000000   0.0000000   0.0000000 1 1 1
+  0.3333330   0.6666670   0.2500000 1 1 1

tests/data/context.py

@@ -4,5 +4,6 @@
 
 param_file = 'al.json'
 abacus_param_file = 'ch4.json'
+abacus_stru_file = 'STRU.hcp'
 def setUpModule():
     os.chdir(os.path.abspath(os.path.dirname(__file__)))

tests/data/test_disturb_abacus.py

@@ -0,0 +1,29 @@
+import sys, os
+import unittest
+from dpgen.data.tools.create_random_disturb import create_disturbs_abacus_dev
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
+__package__ = 'data'
+from .context import *
+
+class TestPertAbacus(unittest.TestCase):
+    def setUp(self):
+        create_disturbs_abacus_dev(abacus_stru_file,1)
+    def tearDown(self):
+        if os.path.isfile('STRU.hcp1.abacus'):
+            os.remove('STRU.hcp1.abacus')
+    def test_stru(self):
+        if os.path.isfile('STRU.hcp1.abacus'):
+            stru1 = get_abacus_STRU('STRU.hcp1.abacus')
+        stru0 = get_abacus_STRU(abacus_stru_file)
+        self.assertEqual(stru0['atom_names'],stru1['atom_names'])
+        self.assertEqual(stru0['atom_numbs'],stru1['atom_numbs'])
+        self.assertEqual(stru0['atom_masses'],stru1['atom_masses'])
+        #print(stru0['atom_numbs'],stru1['atom_numbs'])
+        #print(stru0['coords'],stru1['coords'])
+        #print(stru0['cells'],stru1['cells'])
+        #print(stru0['atom_types'],stru1['atom_types'])
+    def test_FileExist(self):
+        self.assertTrue(os.path.isfile('STRU.hcp1.abacus'))
+
+if __name__ == '__main__':
+    unittest.main()