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Add setter for fortran unformatted files
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qiaojunfeng committed Jun 4, 2024
1 parent ccd76b6 commit 38de32a
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23 changes: 23 additions & 0 deletions src/aiida_wannier90_workflows/utils/workflows/builder/setter.py
Original file line number Diff line number Diff line change
Expand Up @@ -720,3 +720,26 @@ def set_wannier_stash(
]
settings["exclude_retrieve_list"] = exclude_retrieve_list
builder["settings"] = orm.Dict(settings)


def set_fortran_unformatted(builder: ProcessBuilder) -> None:
"""Use unformatted files to save disk space.
For Wannier90OptimizeWorkChain or Wannier90BandsWorkChain.
These tags are only available in my custom branch of QE.
:param builder: _description_
:type builder: ProcessBuilder
"""
params = builder.pw2wannier90["pw2wannier90"]["parameters"].get_dict()["inputpp"]
params["amn_formatted"] = False
params["mmn_formatted"] = False
params["eig_formatted"] = False
params["wvfn_formatted"] = False
builder.pw2wannier90["pw2wannier90"]["parameters"] = orm.Dict({"inputpp": params})

params = builder.wannier90["wannier90"]["parameters"].get_dict()
params["amn_formatted"] = False
params["mmn_formatted"] = False
params["eig_formatted"] = False
params["wvfn_formatted"] = False
builder.wannier90["wannier90"]["parameters"] = orm.Dict(params)

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