131131DPGEN
132132"""
133133
134- print (os .getcwd ())
135- with open (ref_cp2k_file_exinput , 'r' ) as f :
136- cp2k_exinput_ref = '' .join (f .readlines ())
137-
138- with open (ref_cp2k_file_input , 'r' ) as f :
139- cp2k_input_ref = '' .join (f .readlines ())
140134
141135pwmat_input_ref = "4 1\n \
142136 in.atom=atom.config\n \
@@ -761,6 +755,8 @@ def test_make_fp_cp2k(self):
761755 make_fp (0 , jdata , {})
762756 _check_sel (self , 0 , jdata ['fp_task_max' ], jdata ['model_devi_f_trust_lo' ], jdata ['model_devi_f_trust_hi' ])
763757 _check_poscars (self , 0 , jdata ['fp_task_max' ], jdata ['type_map' ])
758+ with open (ref_cp2k_file_input , 'r' ) as f :
759+ cp2k_input_ref = '' .join (f .readlines ())
764760 _check_cp2k_input_head (self , 0 , cp2k_input_ref )
765761 _check_potcar (self , 0 , jdata ['fp_pp_path' ], jdata ['fp_pp_files' ])
766762 shutil .rmtree ('iter.000000' )
@@ -786,6 +782,8 @@ def test_make_fp_cp2k_exinput(self):
786782 make_fp (0 , jdata , {})
787783 _check_sel (self , 0 , jdata ['fp_task_max' ], jdata ['model_devi_f_trust_lo' ], jdata ['model_devi_f_trust_hi' ])
788784 _check_poscars (self , 0 , jdata ['fp_task_max' ], jdata ['type_map' ])
785+ with open (ref_cp2k_file_exinput , 'r' ) as f :
786+ cp2k_exinput_ref = '' .join (f .readlines ())
789787 _check_cp2k_input_head (self , 0 , cp2k_exinput_ref )
790788 _check_potcar (self , 0 , jdata ['fp_pp_path' ], jdata ['fp_pp_files' ])
791789 shutil .rmtree ('iter.000000' )
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