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1 parent 1459100 commit 23485b0Copy full SHA for 23485b0
atomate/vasp/fireworks/core.py
@@ -258,7 +258,10 @@ def __init__(
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WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set)
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)
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# Update the INCAR for the PBESol GGA preconditioning step
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- pre_opt_settings = {"_set": {"GGA": "Ps", "METAGGA": None, "EDIFFG": -0.05}}
+ metagga_type = vasp_input_set.incar.get("METAGGA",
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+ vasp_input_set_params.get("METAGGA", "R2SCAN"))
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+ pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},
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+ "_unset": {"METAGGA": metagga_type}}
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# Disable vdW for the precondition step
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if vasp_input_set_params.get("vdw"):
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