@@ -80,12 +80,12 @@ def test_mp_eos_maker(
80
80
base_ref_path = "Si_EOS_MP_GGA/"
81
81
ref_paths = {}
82
82
expected_incars = {
83
- "EOS MP GGA relax 1" : expected_incar_relax_1 ,
84
- "EOS MP GGA relax 2" : expected_incar_relax ,
83
+ "EOS MP GGA relax 1 EOS equilibrium relaxation " : expected_incar_relax_1 ,
84
+ "EOS MP GGA relax 2 EOS equilibrium relaxation " : expected_incar_relax ,
85
85
}
86
86
87
87
for idx in range (2 ):
88
- ref_paths [f"EOS MP GGA relax { idx + 1 } " ] = (
88
+ ref_paths [f"EOS MP GGA relax { idx + 1 } EOS equilibrium relaxation " ] = (
89
89
f"mp-149-PBE-EOS_MP_GGA_relax_{ idx + 1 } "
90
90
)
91
91
@@ -118,7 +118,7 @@ def test_mp_eos_maker(
118
118
)
119
119
120
120
structure = Structure .from_file (
121
- f"{ vasp_test_dir } /{ ref_paths ['EOS MP GGA relax 1' ]} /inputs/POSCAR.gz"
121
+ f"{ vasp_test_dir } /{ ref_paths ['EOS MP GGA relax 1 EOS equilibrium relaxation ' ]} /inputs/POSCAR.gz"
122
122
)
123
123
124
124
# cannot perform least-squares fit for four parameters with only 3 data points
@@ -153,7 +153,7 @@ def test_mp_eos_maker(
153
153
# deformation jobs not included in this
154
154
assert len (job_output ) == len (ref_paths )
155
155
156
- ref_energies = {"EOS MP GGA relax 1" : - 10.849349 , "EOS MP GGA relax 2" : - 10.849357 }
156
+ ref_energies = {"EOS MP GGA relax 1 EOS equilibrium relaxation " : - 10.849349 , "EOS MP GGA relax 2 EOS equilibrium relaxation " : - 10.849357 }
157
157
if do_statics :
158
158
ref_energies ["EOS equilibrium static" ] = - 10.849357
159
159
0 commit comments