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Merge pull request #284 from dbroberg/master
add powerup approach to gzip changing of RunVaspCustodian
2 parents ba49bd0 + f8b79fa commit 7154db2

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atomate/vasp/powerups.py

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@@ -568,3 +568,16 @@ def use_gamma_vasp(original_wf, gamma_vasp_cmd):
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for idx_fw, idx_t in get_fws_and_tasks(original_wf, task_name_constraint="RunVaspCustodian"):
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original_wf.fws[idx_fw].tasks[idx_t]["gamma_vasp_cmd"] = gamma_vasp_cmd
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return original_wf
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def modify_gzip_vasp(original_wf, gzip_output):
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"""
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For all RunVaspCustodian tasks, modify gzip_output boolean
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Args:
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original_wf (Workflow)
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gzip_output (bool): Value to set gzip_output to for RunVaspCustodian
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Returns:
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Workflow
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"""
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for idx_fw, idx_t in get_fws_and_tasks(original_wf, task_name_constraint="RunVaspCustodian"):
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original_wf.fws[idx_fw].tasks[idx_t]["gzip_output"] = gzip_output
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return original_wf

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