def use_fake_vasp(original_wf, ref_dirs, params_to_check=None):
"""
Replaces all tasks with "RunVasp" (e.g. RunVaspDirect) to be RunVaspFake. Thus, we do not
actually run VASP but copy pre-determined inputs and outputs.
Args:
original_wf (Workflow)
ref_dirs (dict): key=firework name, value=path to the reference vasp calculation directory
params_to_check (list): optional list of incar parameters to check.
Returns:
Workflow
"""
if not params_to_check:
params_to_check = [
"ISPIN", "ENCUT", "ISMEAR", "SIGMA", "IBRION", "LORBIT", "NBANDS",
"LMAXMIX"
]
for idx_fw, fw in enumerate(original_wf.fws):
for job_type in ref_dirs.keys():
if job_type in fw.name:
for idx_t, t in enumerate(fw.tasks):
if "RunVasp" in str(t):
original_wf.fws[idx_fw].tasks[idx_t] = \
RunVaspFake(ref_dir=ref_dirs[job_type],
params_to_check=params_to_check)
if "RunVaspCustodian" in str(t) and t.get(
"job_type") == "neb":
original_wf.fws[idx_fw].tasks[idx_t] = \
RunNEBVaspFake(ref_dir=ref_dirs[job_type],
params_to_check=params_to_check)
return original_wf
def use_fake_vasp(
original_wf,
ref_dirs,
params_to_check=None,
check_incar=True,
check_kpoints=True,
check_poscar=True,
check_potcar=True,
clear_inputs=True,
):
"""
Replaces all tasks with "RunVasp" (e.g. RunVaspDirect) to be RunVaspFake.
Thus, we do not actually run VASP but copy pre-determined inputs and
outputs.
Args:
original_wf (Workflow)
ref_dirs (dict): key=firework name, value=path to the reference vasp
calculation directory
params_to_check (list): optional list of incar parameters to check.
check_incar (bool): whether to confirm the INCAR params.
check_kpoints (bool): whether to confirm the KPOINTS params.
check_poscar (bool): whether to confirm the POSCAR params.
check_potcar (bool): whether to confirm the POTCAR params.
clear_inputs (bool): whether to delete VASP input files after running.
Returns:
Workflow
"""
if not params_to_check:
params_to_check = [
"ISPIN",
"ENCUT",
"ISMEAR",
"SIGMA",
"IBRION",
"LORBIT",
"NBANDS",
"LMAXMIX",
]
for idx_fw, fw in enumerate(original_wf.fws):
for job_type in ref_dirs.keys():
if job_type in fw.name:
for idx_t, t in enumerate(fw.tasks):
t_str = str(t)
t_job_type = t.get("job_type")
if "RunVasp" in t_str:
original_wf.fws[idx_fw].tasks[idx_t] = RunVaspFake(
ref_dir=ref_dirs[job_type],
params_to_check=params_to_check,
check_incar=check_incar,
check_kpoints=check_kpoints,
check_poscar=check_poscar,
check_potcar=check_potcar,
clear_inputs=clear_inputs,
)
if "RunVaspCustodian" in t_str and t_job_type == "neb":
original_wf.fws[idx_fw].tasks[idx_t] = RunNEBVaspFake(
ref_dir=ref_dirs[job_type], params_to_check=params_to_check,
)
return original_wf