@@ -101,13 +101,13 @@ def _check_run(self, d, mode, database=True):
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self .assertEqual (d ["state" ], "successful" )
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if mode in ["lobsternormal" , "lobsternormal_delete_wavecars" ]:
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- self .assertListEqual (d ["output" ]["chargespilling " ], [0.0147 , 0.0147 ])
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+ self .assertListEqual (d ["output" ]["charge_spilling " ], [0.0147 , 0.0147 ])
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self .assertListEqual (d ["output" ]["elements" ], ["Si" ])
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- self .assertListEqual (d ["output" ]["basistype " ], ["pbeVaspFit2015" ])
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+ self .assertListEqual (d ["output" ]["basis_type " ], ["pbeVaspFit2015" ])
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self .assertListEqual (
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- d ["output" ]["basisfunctions " ], [["3s" , "3p_y" , "3p_z" , "3p_x" ]]
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+ d ["output" ]["basis_functions " ], [["3s" , "3p_y" , "3p_z" , "3p_x" ]]
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)
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- self .assertTrue (d ["output" ]["hasDOSCAR " ])
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+ self .assertTrue (d ["output" ]["has_doscar " ])
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if database :
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self .assertNotIn ("cohpcar_id" , d )
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self .assertIn ("icooplist_id" , d )
@@ -252,13 +252,13 @@ def _check_run(self, d, mode):
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self .assertEqual (d ["state" ], "successful" )
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if mode in ["lobsternormal" ]:
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- self .assertListEqual (d ["output" ]["chargespilling " ], [0.0027 , 0.0027 ])
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+ self .assertListEqual (d ["output" ]["charge_spilling " ], [0.0027 , 0.0027 ])
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self .assertListEqual (d ["output" ]["elements" ], ["F" , "Cd" ])
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self .assertListEqual (
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- d ["output" ]["basistype " ], ["pbeVaspFit2015" , "pbeVaspFit2015" ]
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+ d ["output" ]["basis_type " ], ["pbeVaspFit2015" , "pbeVaspFit2015" ]
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)
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self .assertListEqual (
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- d ["output" ]["basisfunctions " ],
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+ d ["output" ]["basis_functions " ],
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[
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["2s" , "2p_y" , "2p_z" , "2p_x" ],
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[
@@ -274,7 +274,7 @@ def _check_run(self, d, mode):
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],
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],
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)
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- self .assertTrue (d ["output" ]["hasDOSCAR " ])
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+ self .assertTrue (d ["output" ]["has_doscar " ])
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def _single_vasp_lobster (self , fake = True ):
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# add the workflow
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