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lines changed Original file line number Diff line number Diff line change @@ -333,9 +333,10 @@ def __init__(
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vasptodb_kwargs ["additional_fields" ] = {}
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vasptodb_kwargs ["additional_fields" ]["task_label" ] = name
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- formula = structure .composition .reduced_formula if structure else "unknown"
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+ formula = structure .composition .reduced_formula if structure is not None else "unknown"
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fw_name = f"{ formula } -{ name } "
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-
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+ print (formula ,spec_structure_key ,type (structure ),len (structure .structures ))
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+
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if spec_structure_key is not None :
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vasp_input_set = vasp_input_set or MPStaticSet (
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structure , ** vasp_input_set_params
@@ -356,7 +357,8 @@ def __init__(
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CopyVaspOutputs (calc_loc = prev_calc_loc , contcar_to_poscar = True )
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)
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t .append (WriteVaspStaticFromPrev (other_params = vasp_input_set_params ))
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- elif structure :
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+ elif structure is not None :
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+ print ('here' )
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vasp_input_set = vasp_input_set or MPStaticSet (
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structure , ** vasp_input_set_params
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)
Original file line number Diff line number Diff line change @@ -293,7 +293,7 @@ def _add_metadata(structure):
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user_incar_settings .update ({"LAECHG" : True })
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user_incar_settings .update (c .get ("user_incar_settings" , {}))
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c ["user_incar_settings" ] = user_incar_settings
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-
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+ print ( len ( ordered_structures ))
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for idx , ordered_structure in enumerate (ordered_structures ):
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analyzer = CollinearMagneticStructureAnalyzer (ordered_structure )
@@ -328,8 +328,8 @@ def _add_metadata(structure):
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vasp_cmd = c ["VASP_CMD" ],
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db_file = c ["DB_FILE" ],
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name = name + " static" ,
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- prev_calc_loc = True ,
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- parents = fws [- 1 ],
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+ prev_calc_loc = True if not self . static else False ,
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+ parents = fws [- 1 ] if not self . static else None ,
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vasptodb_kwargs = {"parse_chgcar" : True , "parse_aeccar" : True },
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)
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)
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