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Update test_Lat_param_T.py
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tests/test_Lat_param_T.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
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class Test_Lat_param_T(unittest.TestCase):
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def setUp(self):
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_jdata = {
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"structures": ["confs/fcc-Ti"],
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"structures": ["confs/hcp-Ti"],
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"interaction": {
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"type": "meam_spline",
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"model": "lammps_input/Ti.meam.spline",
@@ -39,9 +39,9 @@ def setUp(self):
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],
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}
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self.equi_path = "confs/fcc-Ti/relaxation/relax_task"
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self.equi_path = "confs/hcp-Ti/relaxation/relax_task"
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self.source_path = "equi/lammps"
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self.target_path = "confs/fcc-Ti/Lat_param_T_00"
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self.target_path = "confs/hcp-Ti/Lat_param_T_00"
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if not os.path.exists(self.equi_path):
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os.makedirs(self.equi_path)
@@ -52,7 +52,7 @@ def setUp(self):
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self.Lat_param_T = Lat_param_T(_jdata["properties"][0])
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self.Lammps = Lammps(
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self.inter_param, os.path.join(self.source_path, "fcc-Ti-CONTCAR")
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self.inter_param, os.path.join(self.source_path, "hcp-Ti-CONTCAR")
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)
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def tearDown(self):
@@ -84,7 +84,7 @@ def test_make_confs(self):
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with self.assertRaises(RuntimeError):
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self.Lat_param_T.make_confs(self.target_path, self.equi_path)
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shutil.copy(
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os.path.join(self.source_path, "fcc-Ti-CONTCAR"),
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os.path.join(self.source_path, "hcp-Ti-CONTCAR"),
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os.path.join(self.equi_path, "CONTCAR"),
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)
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