atomate.vasp.firetasks package¶
Subpackages¶
Submodules¶
atomate.vasp.firetasks.glue_tasks module¶
-
class
atomate.vasp.firetasks.glue_tasks.
CheckBandgap
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Checks the band gap of an entry. If band gap is >min_gap or <max_gap, then the task will return a FWAction that will defuse all remaining tasks.
- Required params:
- (none) - but you should set either min_gap or max_gap
- Optional params:
- min_gap: (float) minimum gap energy in eV to proceed max_gap: (float) maximum gap energy in eV to proceed vasprun_path: (str) path to vasprun.xml file
-
optional_params
= [u'min_gap', u'max_gap', u'vasprun_path']¶
-
required_params
= []¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.glue_tasks.
CheckStability
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Checks the stability of the entry against the Materials Project database. If the stability is less than the cutoff (default is 0.1 eV/atom), then the task will return a FWAction that will defuse all remaining tasks.
- Required params:
- (none) - but your MAPI key must be set as an environ var in this case
- Optional params:
- ehull_cutoff: (float) energy in eV/atom to use as ehull cutoff. Default
- is 0.05 eV/atom.
MAPI_KEY: (str) set MAPI key directly. Supports env_chk. calc_dir: (str) string to path containing vasprun.xml (default currdir)
-
optional_params
= [u'ehull_cutoff', u'MAPI_KEY', u'calc_dir']¶
-
required_params
= []¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.glue_tasks.
CopyVaspOutputs
(*args, **kwargs)¶ Bases:
atomate.common.firetasks.glue_tasks.CopyFiles
Copy files from a previous VASP run directory to the current directory. By default, copies ‘INCAR’, ‘POSCAR’ (default: via ‘CONTCAR’), ‘KPOINTS’, ‘POTCAR’, ‘OUTCAR’, and ‘vasprun.xml’. Additional files, e.g. ‘CHGCAR’, can also be specified. Automatically handles files that have a ”.gz” extension (copies and unzips).
Note that you must specify either “calc_loc” or “calc_dir” to indicate the directory containing the previous VASP run.
- Required params:
- (none) - but you must specify either “calc_loc” OR “calc_dir”
- Optional params:
- calc_loc (str OR bool): if True will set most recent calc_loc. If str
- search for the most recent calc_loc with the matching name
calc_dir (str): path to dir that contains VASP output files. filesystem (str): remote filesystem. e.g. username@host additional_files ([str]): additional files to copy,
e.g. [“CHGCAR”, “WAVECAR”]. Use $ALL if you just want to copy everything- contcar_to_poscar(bool): If True (default), will move CONTCAR to
- POSCAR (original POSCAR is not copied).
-
copy_files
()¶
-
optional_params
= [u'calc_loc', u'calc_dir', u'filesystem', u'additional_files', u'contcar_to_poscar']¶
-
run_task
(fw_spec)¶
-
atomate.vasp.firetasks.glue_tasks.
pass_vasp_result
(pass_dict, calc_dir=u'.', filename=u'vasprun.xml.gz', parse_eigen=False, parse_dos=False, **kwargs)¶ Function that gets a PassResult firework corresponding to output from a Vasprun. Covers most use cases in which user needs to pass results from a vasp run to child FWs (e. g. analysis FWs)
pass_vasp_result(pass_dict={‘stress’: “>>ionic_steps.-1.stress”})
- Required params:
- pass_dict (dict): dictionary designating keys and values to pass
- to child fireworks. If value is a string beginning with ‘>>’, the firework will search the parsed VASP output dictionary for the designated property by following the sequence of keys separated with periods, e. g. “>>ionic_steps.-1.stress” is used to designate the stress from the last ionic_step. If the value is not a string or does not begin with “>>” or “a>>” (for an object attribute, rather than nested key of .as_dict() conversion), it is passed as is.
- Optional params:
- calc_dir (str): path to dir that contains VASP output files, defaults
- to ‘.’, e. g. current directory
- filename (str): filename for vasp xml file to parse, defaults to
- “vasprun.xml.gz”
- parse_eigen (bool): flag on whether or not to parse eigenvalues,
- defaults to false
- parse_eigen (bool): flag on whether or not to parse dos,
- defaults to false
- **kwargs (keyword args): other keyword arguments passed to PassResult
- e.g. mod_spec_key or mod_spec_cmd
atomate.vasp.firetasks.neb_tasks module¶
-
class
atomate.vasp.firetasks.neb_tasks.
RunNEBVaspFake
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Vasp Emulator for NEB, which has a different file arrangement. Similar to RunVaspFake class.
- Required params:
- ref_dir (string): Path to reference vasp run directory with input files in the folder named
- ‘inputs’ and output files in the folder named ‘outputs’.
- Optional params:
- params_to_check (list): optional list of incar parameters to check.
-
optional_params
= [u'params_to_check']¶
-
required_params
= [u'ref_dir']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.neb_tasks.
TransferNEBTask
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
This class transfers NEB outputs from current directory to destination directory. “label” is used to determine the step of calculation and hence the final path. The corresponding structure will be updated in fw_spec before files transferring.
- Required params:
- label (str): Type of calculation outputs being transferred, choose from “parent”, “ep0”,
- “ep1”, “neb1”, “neb2” and etc..
- Optional params:
- d_img (float): Distance between neighbouring images, used to determine the number of images
- if “IMAGES” not provided in user_incar_settings, in Angstrom.
-
optional_params
= [u'd_img']¶
-
required_params
= [u'label']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.neb_tasks.
WriteNEBFromEndpoints
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Generate NEB input sets using endpoint structures, default writes CI-NEB input. MVLCINEBSet is the only vasp_input_set supported now.
- The number of images:
- search in “user_incar_settings”;
- otherwise, calculated using “d_img”.
- Required parameters:
- user_incar_settings (dict): additional INCAR settings.
- Optional parameters:
user_kpoints_settings (dict): additional KPOINTS settings. sort_tol (float): Distance tolerance (in Angstrom) used to match the atomic indices between
start and end structures. If it is set 0, then no sorting will be performed.- d_img (float): distance in Angstrom, used in calculating number of images. Default 0.7
- Angstrom.
- interpolation_type (str): method to do image interpolation from two endpoints.
- Choose from [“IDPP”, “linear”], default “IDPP”
-
optional_params
= [u'user_kpoints_settings', u'sort_tol', u'd_img', u'interpolation_type']¶
-
required_params
= [u'user_incar_settings']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.neb_tasks.
WriteNEBFromImages
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Generate CI-NEB input sets using given images and endpoints structures. The structures correspond to structures nested in subfolders (“00”, “01”, “02”, etc.)
- Required parameters:
- neb_label (str): “1”, “2”, etc., labels the running sequence of NEB
- Optional parameters:
- user_incar_settings (dict): Additional INCAR settings. user_kpoints_settings (dict): Additional KPOINTS settings.
-
optional_params
= [u'user_incar_settings', u'user_kpoints_settings']¶
-
required_params
= [u'neb_label']¶
-
run_task
(fw_spec)¶
atomate.vasp.firetasks.parse_outputs module¶
-
class
atomate.vasp.firetasks.parse_outputs.
BoltztrapToDBTask
(*args, **kwargs)¶
-
class
atomate.vasp.firetasks.parse_outputs.
BoltztrapToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Enter a BoltzTraP run into the database. Note that this assumes you are in a current dir that has the uniform band structure data with a sub-directory called “boltztrap” containing the BoltzTraP information.
- Optional params:
- db_file (str): path to file containing the database credentials.
- Supports env_chk. Default: write data to JSON file.
hall_doping (bool): set True to retain hall_doping in dict additional_fields (dict): fields added to the document such as user-defined tags or name, ids, etc
-
optional_params
= [u'db_file', u'hall_doping', u'additional_fields']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
ElasticTensorToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Analyzes the stress/strain data of an elastic workflow to produce an elastic tensor and various other quantities.
- Required params:
- structure (Structure): structure to use for symmetrization,
- input structure. If an optimization was used, will look for relaxed structure in calc locs
- Optional params:
- db_file (str): path to file containing the database credentials.
- Supports env_chk. Default: write data to JSON file.
order (int): order of fit to perform fw_spec_field (str): if set, will update the task doc with the contents
of this key in the fw_spec.- fitting_method (str): if set, will use one of the specified
- fitting methods from pymatgen. Supported methods are “independent”, “pseudoinverse”, and “finite_difference.” Note that order 3 and higher required finite difference fitting, and will override.
-
optional_params
= [u'db_file', u'order', u'fw_spec_field', u'fitting_method']¶
-
required_params
= [u'structure']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
ElasticTensorToDbTask
(*args, **kwargs)¶ Bases:
atomate.vasp.firetasks.parse_outputs.ElasticTensorToDb
-
class
atomate.vasp.firetasks.parse_outputs.
FitEOSToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Retrieve the energy and volume data and fit it to the given equation of state. The summary dict is written to ‘bulk_modulus.json’ file.
- Required parameters:
- tag (str): unique tag appended to the task labels in other fireworks so that all the
- required data can be queried directly from the database.
db_file (str): path to the db file
- Optional parameters:
to_db (bool): if True, the data will be inserted to “eos” collection; otherwise, dumped to a .json file. eos (str): equation of state used for fitting the energies and the volumes.
options supported by pymatgen: “quadratic”, “murnaghan”, “birch”, “birch_murnaghan”, “pourier_tarantola”, “vinet”, “deltafactor”. Default: “vinet”
-
optional_params
= [u'to_db', u'eos']¶
-
required_params
= [u'tag', u'db_file']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
FitEquationOfStateTask
(*args, **kwargs)¶
-
class
atomate.vasp.firetasks.parse_outputs.
GibbsAnalysisToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Compute the quasi-harmonic gibbs free energy. There are 2 options available for the quasi-harmonic approximation (set via ‘qha_type’ parameter): 1. use the phonopy package quasi-harmonic approximation interface or 2. use the debye model. Note: Instead of relying on fw_spec, this task gets the required data directly from the tasks collection for processing. The summary dict is written to ‘gibbs.json’ file.
- required_params:
- tag (str): unique tag appended to the task labels in other fireworks so that all the
- required data can be queried directly from the database.
db_file (str): path to the db file
- optional_params:
- qha_type(str): quasi-harmonic approximation type: “debye_model” or “phonopy”,
- default is “debye_model”
t_min (float): min temperature t_step (float): temperature step t_max (float): max temperature mesh (list/tuple): reciprocal space density eos (str): equation of state used for fitting the energies and the volumes.
options supported by phonopy: “vinet”, “murnaghan”, “birch_murnaghan”.pressure (float): in GPa, optional. metadata (dict): meta data
-
optional_params
= [u'qha_type', u't_min', u't_step', u't_max', u'mesh', u'eos', u'pressure', u'poisson', u'metadata']¶
-
required_params
= [u'tag', u'db_file']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
GibbsFreeEnergyTask
(*args, **kwargs)¶ Bases:
atomate.vasp.firetasks.parse_outputs.GibbsAnalysisToDb
-
class
atomate.vasp.firetasks.parse_outputs.
JsonToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Insert the a JSON file (default: task.json) directly into the tasks database. Note that if the JSON file contains a “task_id” key, that task_id must not already be present in the tasks collection.
- Optional params:
json_filename (str): name of the JSON file to insert (default: “task.json”) db_file (str): path to file containing the database credentials. Supports env_chk. calc_dir (str): path to dir (on current filesystem) that contains VASP output files.
Default: use current working directory.
-
optional_params
= [u'json_filename', u'db_file', u'calc_dir']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
JsonToDbTask
(*args, **kwargs)¶
-
class
atomate.vasp.firetasks.parse_outputs.
RamanSusceptibilityTensorToDbTask
(*args, **kwargs)¶
-
class
atomate.vasp.firetasks.parse_outputs.
RamanTensorToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
- Raman susceptibility tensor for each mode = Finite difference derivative of the dielectric
- tensor wrt the displacement along that mode.
See: 10.1103/PhysRevB.73.104304. The frequencies are in the units of cm^-1. To convert the frequency to THz: multiply by 0.1884.
- optional_params:
- db_file (str): path to the db file
-
optional_params
= [u'db_file']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
ThermalExpansionCoeffTask
(*args, **kwargs)¶ Bases:
atomate.vasp.firetasks.parse_outputs.ThermalExpansionCoeffToDb
-
class
atomate.vasp.firetasks.parse_outputs.
ThermalExpansionCoeffToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Compute the quasi-harmonic thermal expansion coefficient using phonopy.
- required_params:
- tag (str): unique tag appended to the task labels in other fireworks so that all the
- required data can be queried directly from the database.
db_file (str): path to the db file
- optional_params:
t_min (float): min temperature t_step (float): temperature step t_max (float): max temperature mesh (list/tuple): reciprocal space density eos (str): equation of state used for fitting the energies and the volumes.
options supported by phonopy: “vinet” (default), “murnaghan”, “birch_murnaghan”.pressure (float): in GPa, optional.
-
optional_params
= [u't_min', u't_step', u't_max', u'mesh', u'eos', u'pressure']¶
-
required_params
= [u'tag', u'db_file']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
VaspToDb
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Enter a VASP run into the database. Uses current directory unless you specify calc_dir or calc_loc.
- Optional params:
- calc_dir (str): path to dir (on current filesystem) that contains VASP
- output files. Default: use current working directory.
- calc_loc (str OR bool): if True will set most recent calc_loc. If str
- search for the most recent calc_loc with the matching name
- parse_dos (bool): whether to parse the DOS and store in GridFS.
- Defaults to False.
- bandstructure_mode (str): Set to “uniform” for uniform band structure.
- Set to “line” for line mode. If not set, band structure will not be parsed.
additional_fields (dict): dict of additional fields to add db_file (str): path to file containing the database credentials.
Supports env_chk. Default: write data to JSON file.- fw_spec_field (str): if set, will update the task doc with the contents
- of this key in the fw_spec.
- defuse_unsuccessful (bool): Defuses children fireworks if VASP run state
- is not “successful”; i.e. both electronic and ionic convergence are reached. Defaults to True.
-
optional_params
= [u'calc_dir', u'calc_loc', u'parse_dos', u'bandstructure_mode', u'additional_fields', u'db_file', u'fw_spec_field', u'defuse_unsuccessful']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.parse_outputs.
VaspToDbTask
(*args, **kwargs)¶
atomate.vasp.firetasks.run_calc module¶
-
class
atomate.vasp.firetasks.run_calc.
RunBoltztrap
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Run Boltztrap directly. Requires vasprun.xml and OUTCAR to be in current dir.
- Required params:
- (none)
- Optional params:
- scissor: (float) scissor band gap amount in eV (i.e. new gap == scissor) tmax: (float) max temperature to evaluate (default = 1300K) tgrid: (float) temperature interval (default = 50K) doping: ([float]) doping levels you want to compute soc: (bool) whether the band structure is calculated with spin-orbit coupling or not
-
optional_params
= [u'scissor', u'tmax', u'tgrid', u'doping', u'soc']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.run_calc.
RunNoVasp
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Do NOT run vasp. Do nothing.
-
run_task
(fw_spec)¶
-
-
class
atomate.vasp.firetasks.run_calc.
RunVaspCustodian
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Run VASP using custodian “on rails”, i.e. in a simple way that supports most common options.
- Required params:
- vasp_cmd (str): the name of the full executable for running VASP. Supports env_chk.
- Optional params:
- job_type: (str) - choose from “normal” (default), “double_relaxation_run” (two consecutive
- jobs), “full_opt_run” (multiple optimizations), and “neb”
- handler_group: (str) - group of handlers to use. See handler_groups dict in the code for
- the groups and complete list of handlers in each group.
- max_force_threshold: (float) - if >0, adds MaxForceErrorHandler. Not recommended for
- nscf runs.
- scratch_dir: (str) - if specified, uses this directory as the root scratch dir.
- Supports env_chk.
gzip_output: (bool) - gzip output (default=T) max_errors: (int) - maximum # of errors to fix before giving up (default=5) ediffg: (float) shortcut for setting EDIFFG in special custodian jobs auto_npar: (bool) - use auto_npar (default=F). Recommended set to T
for single-node jobs only. Supports env_chk.- gamma_vasp_cmd: (str) - cmd for Gamma-optimized VASP compilation.
- Supports env_chk.
wall_time (int): Total wall time in seconds. Activates WalltimeHandler if set.
-
optional_params
= [u'job_type', u'handler_group', u'max_force_threshold', u'scratch_dir', u'gzip_output', u'max_errors', u'ediffg', u'auto_npar', u'gamma_vasp_cmd', u'wall_time']¶
-
required_params
= [u'vasp_cmd']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.run_calc.
RunVaspDirect
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Execute a command directly (no custodian).
- Required params:
- cmd (str): the name of the full executable to run. Supports env_chk.
- Optional params:
- expand_vars (str): Set to true to expand variable names in the cmd.
-
optional_params
= [u'expand_vars']¶
-
required_params
= [u'vasp_cmd']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.run_calc.
RunVaspFake
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Vasp Emulator
- Required params:
- ref_dir (string): Path to reference vasp run directory with input files in the folder
- named ‘inputs’ and output files in the folder named ‘outputs’.
- Optional params:
- params_to_check (list): optional list of incar parameters to check. check_incar (bool): whether to confirm the INCAR params (default: True) check_kpoints (bool): whether to confirm the KPOINTS params (default: True) check_poscar (bool): whether to confirm the POSCAR params (default: True) check_potcar (bool): whether to confirm the POTCAR params (default: True)
-
optional_params
= [u'params_to_check', u'check_incar', u'check_kpoints', u'check_poscar', u'check_potcar']¶
-
required_params
= [u'ref_dir']¶
-
run_task
(fw_spec)¶
atomate.vasp.firetasks.write_inputs module¶
-
class
atomate.vasp.firetasks.write_inputs.
ModifyIncar
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Modify an INCAR file.
- Required params:
- (none)
- Optional params:
incar_update (dict): overwrite Incar dict key. Supports env_chk. incar_multiply ([{<str>:<float>}]) - multiply Incar key by a constant
factor. Supports env_chk.- incar_dictmod ([{}]): use DictMod language to change Incar.
- Supports env_chk.
input_filename (str): Input filename (if not “INCAR”) output_filename (str): Output filename (if not “INCAR”)
-
optional_params
= [u'incar_update', u'incar_multiply', u'incar_dictmod', u'input_filename', u'output_filename']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteNormalmodeDisplacedPoscar
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Displace the structure from the previous calculation along the provided normal mode by the given amount and write the corresponding Poscar file. The fw_spec must contain a “normalmodes” key with “eigenvecs” sub-key that is likely produced by a previous calc.
- Required params:
- mode (int): normal mode index displacement (float): displacement along the normal mode in Angstroms
-
required_params
= [u'mode', u'displacement']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteTransmutedStructureIOSet
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Apply the provided transformations to the input structure and write the input set for that structure. Reads structure from POSCAR if no structure provided. Note that if a transformation yields many structures from one, only the last structure in the list is used.
- Required params:
structure (Structure): input structure transformations (list): list of names of transformation classes as defined in
the modules in pymatgen.transformationsvasp_input_set (VaspInputSet): VASP input set.
- Optional params:
- transformation_params (list): list of dicts where each dict specifies the input parameters
- to instantiate the transformation class in the transformations list.
override_default_vasp_params (dict): additional user input settings. prev_calc_dir: path to previous calculation if using structure from another calculation.
-
optional_params
= [u'prev_calc_dir', u'transformation_params', u'override_default_vasp_params']¶
-
required_params
= [u'structure', u'transformations', u'vasp_input_set']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspFromIOSet
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Create VASP input files using implementations of pymatgen’s AbstractVaspInputSet. An input set can be provided as an object or as a String/parameter combo.
- Required params:
structure (Structure): structure vasp_input_set (AbstractVaspInputSet or str): Either a VaspInputSet object or a string
name for the VASP input set (e.g., “MPRelaxSet”).- Optional params:
- vasp_input_params (dict): When using a string name for VASP input set, use this as a dict
- to specify kwargs for instantiating the input set parameters. For example, if you want to change the user_incar_settings, you should provide: {“user_incar_settings”: ...}. This setting is ignored if you provide the full object representation of a VaspInputSet rather than a String.
-
optional_params
= [u'vasp_input_params']¶
-
required_params
= [u'structure', u'vasp_input_set']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspFromPMGObjects
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Write VASP files using pymatgen objects.
- Required params:
- (none) - although non-functional unless you set one or more optional params
- Optional params:
- incar (Incar): pymatgen Incar object poscar (Poscar): pymatgen Poscar object kpoints (Kpoints): pymatgen Kpoints object potcar (Potcar): pymatgen Potcar object
-
optional_params
= [u'incar', u'poscar', u'kpoints', u'potcar']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspHSEBSFromPrev
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes input files for HSE band structure run. Assumes that output files from a a previous job can be accessed. Since HSE always re-optimizes the charge density (no nSCF mode), the previous job is used to get the location of VBM/CBM for mode=”gap” (otherwise just used to get the structure / starting charge density).
- Required params:
- (none)
- Optional params:
- (documentation for all other optional params can be found in MPHSEBSSet)
-
optional_params
= [u'prev_calc_dir', u'mode', u'reciprocal_density', u'kpoints_line_density']¶
-
required_params
= []¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspNSCFFromPrev
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes input files for an NSCF static run. Assumes that output files from an scf job can be accessed. There are many options, e.g. uniform mode, line mode, adding the optical properties, etc.
- Required params:
- (none)
- Optional params:
- (documentation for all optional params can be found in NonSCFVaspInputSet)
-
optional_params
= [u'prev_calc_dir', u'copy_chgcar', u'nbands_factor', u'reciprocal_density', u'kpoints_line_density', u'small_gap_multiply', u'standardize', u'sym_prec', u'international_monoclinic', u'mode', u'nedos', u'optics', u'other_params']¶
-
required_params
= []¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspSOCFromPrev
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes input files for a spinorbit coupling calculation.
- Required params:
- prev_calc_dir: path to previous calculation magmom (list): magnetic moment values for each site in the structure. saxis (list): magnetic field direction
- Optional params:
- (none)
-
optional_params
= [u'copy_chgcar', u'nbands_factor', u'reciprocal_density', u'small_gap_multiply', u'standardize', u'sym_prec', u'international_monoclinic', u'other_params']¶
-
required_params
= [u'magmom', u'saxis']¶
-
run_task
(fw_spec)¶
-
class
atomate.vasp.firetasks.write_inputs.
WriteVaspStaticFromPrev
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes input files for a static run. Assumes that output files from a previous (e.g., optimization) run can be accessed in current dir or prev_calc_dir. Also allows lepsilon (dielectric constant) calcs.
- Required params:
- (none)
- Optional params:
- (documentation for all other optional params can be found in MPStaticSet)
-
optional_params
= [u'prev_calc_dir', u'reciprocal_density', u'small_gap_multiply', u'standardize', u'sym_prec', u'international_monoclinic', u'lepsilon', u'other_params']¶
-
run_task
(fw_spec)¶