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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 ):
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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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