def clean_up_files(
original_wf,
files=("WAVECAR*",),
fw_name_constraint=None,
task_name_constraint="RunVasp",
):
"""
Cleans up files after another fireworks. Default behavior is to remove
WAVECAR after running VASP.
Args:
original_wf (Workflow)
files (list): list of patterns to match for files to clean up
fw_name_constraint (str): pattern for fireworks to clean up files after
task_name_constraint (str): pattern for firetask to clean up files
Returns:
Workflow
"""
idx_list = get_fws_and_tasks(
original_wf,
fw_name_constraint=fw_name_constraint,
task_name_constraint=task_name_constraint,
)
for idx_fw, idx_t in idx_list:
original_wf.fws[idx_fw].tasks.insert(idx_t + 1, DeleteFiles(files=files))
return original_wf
def test_cleanupfiles(self):
fw1 = Firework(
[
CreateFolder(folder_name="to_remove.relax0"),
CreateFolder(folder_name="to_remove.relax1"),
CreateFolder(folder_name="dont_remove.relax0"),
CreateFolder(folder_name="shouldnt_touch"),
DeleteFiles(files=["to_remove*", "dont_remove"]),
PassCalcLocs(name="fw1"),
],
name="fw1",
)
fw2 = Firework([PassCalcLocs(name="fw2")], name="fw2", parents=fw1)
wf = Workflow([fw1, fw2])
self.lp.add_wf(wf)
rapidfire(self.lp)
fw2 = self.lp.get_fw_by_id(self.lp.get_fw_ids({"name": "fw2"})[0])
calc_locs = fw2.spec["calc_locs"]
self.assertTrue(
os.path.exists(
os.path.join(
get_calc_loc("fw1", calc_locs)["path"],
"dont_remove.relax0")))
self.assertTrue(
os.path.exists(
os.path.join(
get_calc_loc("fw1", calc_locs)["path"], "shouldnt_touch")))
self.assertFalse(
os.path.exists(
os.path.join(
get_calc_loc("fw1", calc_locs)["path"],
"to_remove.relax0")))
self.assertFalse(
os.path.exists(
os.path.join(
get_calc_loc("fw1", calc_locs)["path"],
"to_remove.relax1")))
def __init__(
self,
structure: Structure = None,
name: str = "lobster_calculation",
lobster_cmd: str = LOBSTER_CMD,
db_file: str = DB_FILE,
delete_wavecar: bool = False,
delete_wavecar_previous_fw: bool = False,
handler_group: Union[List[ErrorHandler], str] = "default",
validator_group: Union[List[Validator], str] = "default",
calculation_type: str = "standard",
parents: Union[List[Firework], Firework] = None,
prev_calc_dir: str = None,
prev_calc_loc: bool = True,
user_supplied_basis: dict = None,
lobsterin_key_dict: dict = None,
lobstertodb_kwargs: dict = None,
additional_outputs: List[str] = None,
**kwargs
):
"""
Args:
structure (Structure): Structure object, will only be used to name firework
name (str): name of the firework
lobster_cmd (str): command to run lobster
db_file (str): address to db_file
delete_wavecar (bool): If True, WAVECAR will be deleted in the folder of the Lobster run
delete_wavecar_previous_fw (bool): If True, WAVECAR from initial VASP calc will be deleted
handler_group (Union[List[ErrorHandler],str])): group of handlers to use. See handler_groups dict in the code for
the groups and complete list of handlers in each group. Alternatively, you can
specify a list of ErrorHandler objects. This information can be found in the lobster module of
custodian.
validator_group (Union[List[Validator],str]): group of validators to use. See validator_groups dict in the
code for the groups and complete list of validators in each group. Alternatively, you can
specify a list of Validator objects.
calculation_type (str): only 'standard' is fully implemented so far
parents (Union[List[Firework],Firework]): parent Firework
prev_calc_dir (str): address to previous vasp calculation
prev_calc_loc (bool): If true, calc wil be started from previous directory
user_supplied_basis (dict): the user can supply their own basis functions
lobsterin_key_dict (dict): the user can supply additional changes to the lobsterin with {"COHPendEnergy":10.0}
lobstertodb_kwargs (dict): dict that will be saved in the mongodb database
additional_outputs (List[str]): list of additional files to be stored in the
results DB. They will be stored as files in gridfs. Examples are:
"ICOHPLIST.lobster" or "DOSCAR.lobster". Note that the file name
should be given with the full name and the correct capitalization.
**kwargs:
"""
# TODO: make this lobster firework more flexible to allow for FATBAND and other types of calculations
fw_name = "{}-{}".format(
structure.composition.reduced_formula if structure else "unknown", name
)
t = []
# copies all files from previous VASP calculation;
additional_files = [
f
for f in VASP_OUTPUT_FILES
if f not in ["POSCAR", "POTCAR", "KPOINTS", "INCAR"]
]
if prev_calc_dir:
t.append(
CopyVaspOutputs(
calc_dir=prev_calc_dir,
additional_files=additional_files,
contcar_to_poscar=False,
)
)
calc_loc = False
elif parents:
t.append(
CopyVaspOutputs(
calc_loc=prev_calc_loc,
additional_files=additional_files,
contcar_to_poscar=False,
)
)
calc_loc = True
else:
raise ValueError("One must specify a VASP calculation for Lobster run")
t.append(
WriteLobsterinputfromIO(
poscar_path="POSCAR",
incar_path="INCAR",
potcar_path="POTCAR",
option=calculation_type,
user_supplied_basis=user_supplied_basis,
user_lobsterin_settings=lobsterin_key_dict,
)
)
# runs lobster
if delete_wavecar:
t.append(
RunLobster(
lobster_cmd=lobster_cmd,
gzip_output=True,
gzip_WAVECAR=False,
handler_group=handler_group,
validator_group=validator_group,
)
)
else:
t.append(
RunLobster(
lobster_cmd=lobster_cmd,
gzip_output=True,
gzip_WAVECAR=True,
handler_group=handler_group,
validator_group=validator_group,
)
)
# task to delete wavecar to avoid storage problems with wavecars -> WAVECARs without symmetry can be huge
if delete_wavecar:
t.append(DeleteFiles(files=["WAVECAR", "WAVECAR.gz"]))
if delete_wavecar_previous_fw:
t.append(
DeleteFilesPrevFolder(
files=["WAVECAR", "WAVECAR.gz"], calc_loc=calc_loc
)
)
# Will save Lobster Calculation in Database
t.append(
LobsterRunToDb(
db_file=db_file,
calc_loc=calc_loc,
additional_fields=lobstertodb_kwargs,
additional_outputs=additional_outputs,
)
)
# passes information to next firetask
t.append(PassCalcLocs(name=name))
super(LobsterFW, self).__init__(t, parents=parents, name=fw_name, **kwargs)
def __init__(
self,
structure=None,
name="SCAN structure optimization",
vasp_input_set=None,
vasp_input_set_params=None,
vasp_cmd=VASP_CMD,
vdw_kernel_dir=VDW_KERNEL_DIR,
prev_calc_loc=None,
prev_calc_dir=None,
db_file=DB_FILE,
vasptodb_kwargs=None,
parents=None,
**kwargs,
):
"""
Structure optimization using the SCAN metaGGA functional. If this Firework is
initialized with no parents, it will perform a GGA optimization of the provided
structure using the PBESol functional. This GGA-relaxed structure is intended
to be passed to a second instance of this Firework for optimization with SCAN.
(see workflow definition in SCAN_optimization.yaml)
Args:
structure (Structure): Input structure. Note that for prev_calc_loc jobs, the structure
is only used to set the name of the FW and any structure with the same composition
can be used.
name (str): Name for the Firework.
vasp_input_set (VaspInputSet): input set to use (for jobs w/no parents)
Defaults to MpScanRelaxSet() if None.
vasp_input_set_params (dict): Dict of vasp_input_set kwargs.
vasp_cmd (str): Command to run vasp.
vdw_kernel_dir (str): Directory containing the pre-compiled VdW
kernel. Supports env_chk.
prev_calc_loc (bool or str): If true (default), copies outputs from previous calc. If
a str value, retrieves a previous calculation output by name. If False/None, will create
new SCAN calculation using the provided structure.
prev_calc_dir (str): Path to a previous calculation to copy from
db_file (str): Path to file specifying db credentials.
parents (Firework): Parents of this particular Firework. FW or list of FWs.
vasptodb_kwargs (dict): kwargs to pass to VaspToDb
**kwargs: Other kwargs that are passed to Firework.__init__.
"""
t = []
vasp_input_set_params = vasp_input_set_params or {}
vasptodb_kwargs = vasptodb_kwargs or {}
if "additional_fields" not in vasptodb_kwargs:
vasptodb_kwargs["additional_fields"] = {}
vasptodb_kwargs["additional_fields"]["task_label"] = name
fw_name = "{}-{}".format(
structure.composition.reduced_formula if structure else "unknown",
name)
has_previous_calc = False
# Raise a warning if the InputSet is not MPScanRelaxSet, because the
# kspacing calculation from bandgap is only supported in MPScanRelaxSet.
if vasp_input_set and not isinstance(vasp_input_set, MPScanRelaxSet):
raise UserWarning("You have specified a vasp_input_set other than \
MPScanRelaxSet. Automatic adjustment of kspacing\
is not supported by this InputSet.")
if prev_calc_dir:
has_previous_calc = True
# Copy the CHGCAR from previous calc directory (usually PBE)
t.append(
CopyVaspOutputs(
calc_dir=prev_calc_dir,
contcar_to_poscar=True,
additional_files=["CHGCAR"],
))
elif parents:
if prev_calc_loc:
has_previous_calc = True
# Copy the CHGCAR from previous calc location (usually PBE)
t.append(
CopyVaspOutputs(
calc_loc=prev_calc_loc,
contcar_to_poscar=True,
additional_files=["CHGCAR"],
))
else:
raise UserWarning(
"You specified parent Firework but did not provide its location. Set "
"prev_calc_dir or prev_calc_loc and try again.")
elif prev_calc_loc:
raise UserWarning(
"You specified prev_calc_loc but did not provide a parent Firework. Set "
"parents and try again.")
if has_previous_calc:
# Update the InputSet with the bandgap from the previous calc
t.append(
WriteScanRelaxFromPrev(
vasp_input_set_params=vasp_input_set_params))
# Set ICHARG to 1 to utilize the pre-existing CHGCAR
settings = {"_set": {"ICHARG": 1}}
if vasp_input_set_params.get("vdw"):
# Copy the pre-compiled VdW kernel for VASP
t.append(
CopyFiles(files_to_copy=["vdw_kernel.bindat"],
from_dir=vdw_kernel_dir))
# Enable vdW for the SCAN step
settings["_set"]["LUSE_VDW"] = True
settings["_set"]["BPARAM"] = 15.7
t.append(ModifyIncar(incar_dictmod=settings))
# use the 'scan' custodian handler group
handler_group = "scan"
elif structure:
vasp_input_set = vasp_input_set or MPScanRelaxSet(
structure, **vasp_input_set_params)
t.append(
WriteVaspFromIOSet(structure=structure,
vasp_input_set=vasp_input_set))
# Update the INCAR for the PBESol GGA preconditioning step
pre_opt_settings = {
"_set": {
"GGA": "Ps",
"METAGGA": None,
"EDIFFG": -0.05
}
}
# Disable vdW for the precondition step
if vasp_input_set_params.get("vdw"):
pre_opt_settings.update(
{"_unset": {
"LUSE_VDW": True,
"BPARAM": 15.7
}})
t.append(ModifyIncar(incar_dictmod=pre_opt_settings))
# use the 'default' custodian handler group
handler_group = "default"
else:
raise ValueError("Must specify structure or previous calculation")
# Run VASP
t.append(
RunVaspCustodian(
vasp_cmd=vasp_cmd,
auto_npar=">>auto_npar<<",
handler_group=handler_group,
gzip_output=False,
))
t.append(PassCalcLocs(name=name))
# Parse
t.append(VaspToDb(db_file=db_file, **vasptodb_kwargs))
# Delete the VdW kernel
t.append(DeleteFiles(files=["vdw_kernel.bindat"]))
# zip the output (don't rely on custodian to do it)
t.append(GzipDir())
super().__init__(t, parents=parents, name=fw_name, **kwargs)