How to use the atomate.vasp.powerups.add_common_powerups function in atomate

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github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_bandstructure_plus_hse(structure, gap_only=True, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)

    if gap_only:
        wf_src_name = "bandstructure_hsegap.yaml"
    else:
        wf_src_name = "bandstructure_hse.yaml"

    wf = get_wf(structure, wf_src_name, vis=MPRelaxSet(structure, force_gamma=True),
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
        wf = add_small_gap_multiply(wf, 0.5, 5, "static")
        wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")

    if c.get("STABILITY_CHECK", STABILITY_CHECK):
        wf = add_stability_check(wf, fw_name_constraint="structure optimization")

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
vis=vis_relax)

    vis_static = MPStaticSet(structure, force_gamma=True, lepsilon=False,
                             user_kpoints_settings=user_kpoints_settings,
                             user_incar_settings=uis_static)
    # get the deformations wflow for bulk modulus calculation
    wf_bm = get_wf_bulk_modulus(structure, eos=eos, user_kpoints_settings=user_kpoints_settings,
                                deformations=deformations, vasp_cmd=vasp_cmd, db_file=db_file, tag=tag,
                                vasp_input_set=vis_static)

    # chain it
    wf.append_wf(wf_bm, wf.leaf_fw_ids)

    wf = add_modify_incar(wf, modify_incar_params={"incar_update": {"ENCUT": 600, "EDIFF": 1e-6}})

    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_bandstructure_hse(structure, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)

    wf_src_name = "bandstructure_hse_full.yaml"

    wf = get_wf(structure, wf_src_name, vis=MPHSERelaxSet(structure, force_gamma=True),
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
        wf = add_small_gap_multiply(wf, 0.5, 5, "static")

    if c.get("STABILITY_CHECK", STABILITY_CHECK):
        wf = add_stability_check(wf, fw_name_constraint="structure optimization")

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_bandstructure(structure, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)

    wf = get_wf(structure, "bandstructure.yaml", vis=MPRelaxSet(structure, force_gamma=True),
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
        wf = add_small_gap_multiply(wf, 0.5, 5, "static")
        wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")

    if c.get("STABILITY_CHECK", STABILITY_CHECK):
        wf = add_stability_check(wf, fw_name_constraint="structure optimization")

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / scan.py View on Github external
structure, user_incar_settings=user_incar_settings),
        common_params={
            "vasp_cmd": vasp_cmd,
            "db_file": db_file
        })

    wf = use_custodian(
        wf,
        custodian_params={
            "ediffg": ediffg,
            "max_force_threshold": 0,
            "half_kpts_first_relax": half_kpts,
            "job_type": "metagga_opt_run",
            "vasp_cmd": vasp_cmd
        })
    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    if c.get("REMOVE_WAVECAR", REMOVE_WAVECAR):
        wf = clean_up_files(wf)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / base / magnetism.py View on Github external
c.update(c_defaults)
    else:
        c = c_defaults

    wf = get_wf(structure, "magnetic_deformation.yaml", common_params=c, vis=vis)

    fw_analysis = Firework(
        MagneticDeformationToDb(
            db_file=DB_FILE, wf_uuid=uuid, to_db=c.get("to_db", True)
        ),
        name="MagneticDeformationToDb",
    )

    wf.append_wf(Workflow.from_Firework(fw_analysis), wf.leaf_fw_ids)

    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    wf = add_additional_fields_to_taskdocs(
        wf,
        {
            "wf_meta": {
                "wf_uuid": uuid,
                "wf_name": "magnetic_deformation",
                "wf_version": __magnetic_deformation_wf_version__,
            }
        },
    )

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_structure_optimization(structure, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)
    user_incar_settings = c.get("USER_INCAR_SETTINGS")

    wf = get_wf(structure, "optimize_only.yaml",
                vis=MPRelaxSet(structure, force_gamma=True, user_incar_settings=user_incar_settings),
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
# optimization only workflow
    wf = get_wf(structure, "optimize_only.yaml",
                params=[{"vasp_cmd": vasp_cmd,  "db_file": db_file,
                         "name": "{} structure optimization".format(tag)}],
                vis=vis_relax)

    wf_thermal = get_wf_thermal_expansion(structure, user_kpoints_settings=user_kpoints_settings,
                                          deformations=deformations, vasp_cmd=vasp_cmd, db_file=db_file,
                                          eos=eos, pressure=pressure, tag=tag)

    # chain it
    wf.append_wf(wf_thermal, wf.leaf_fw_ids)

    wf = add_modify_incar(wf, modify_incar_params={"incar_update": {"ENCUT": 600, "EDIFF": 1e-6}})

    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_nmr(structure, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)

    wf = get_wf(structure, "nmr.yaml",
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf
github hackingmaterials / atomate / atomate / vasp / workflows / presets / core.py View on Github external
def wf_bandstructure_no_opt(structure, c=None):

    c = c or {}
    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
    db_file = c.get("DB_FILE", DB_FILE)

    wf = get_wf(structure, "bandstructure_no_opt.yaml",
                vis=MPStaticSet(structure, force_gamma=True),
                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})

    wf = add_common_powerups(wf, c)

    if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
        wf = add_small_gap_multiply(wf, 0.5, 5, "static")
        wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")

    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
        wf = add_wf_metadata(wf, structure)

    return wf