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# -*- coding: utf-8 -*- | ||
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# The order that we import these different modules is important to prevent | ||
# circular imports errors, so we prevent isort from changing this file. | ||
# isort: skip_file | ||
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from .from_images import Diffusion__Vasp__NebFromImagesMit | ||
from .from_images_mvl_ci import Diffusion__Vasp__NebFromImagesMvlCi | ||
from .from_endpoints import Diffusion__Vasp__NebFromEndpointsMit | ||
from .single_path import Diffusion__Vasp__NebSinglePathMit | ||
from .all_paths import Diffusion__Vasp__NebAllPathsMit |
6 changes: 2 additions & 4 deletions
6
.../workflows/diffusion/neb_all_paths_mit.py → ...vasp/workflows/diffusion/mit/all_paths.py
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8 changes: 2 additions & 6 deletions
8
...flows/diffusion/neb_from_endpoints_mit.py → ...workflows/diffusion/mit/from_endpoints.py
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4 changes: 1 addition & 3 deletions
4
...flows/diffusion/neb_from_images_mvl_ci.py → ...flows/diffusion/mit/from_images_mvl_ci.py
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8 changes: 2 additions & 6 deletions
8
...orkflows/diffusion/neb_single_path_mit.py → ...sp/workflows/diffusion/mit/single_path.py
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10 changes: 10 additions & 0 deletions
10
src/simmate/apps/vasp/workflows/diffusion/neb_base/__init__.py
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# -*- coding: utf-8 -*- | ||
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# The order that we import these different modules is important to prevent | ||
# circular imports errors, so we prevent isort from changing this file. | ||
# isort: skip_file | ||
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from .all_paths import NebAllPathsWorkflow | ||
from .from_endpoints import NebFromEndpointWorkflow | ||
from .from_images import VaspNebFromImagesWorkflow | ||
from .single_path import SinglePathWorkflow |
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src/simmate/apps/vasp/workflows/diffusion/warren_lab.py
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# -*- coding: utf-8 -*- | ||
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from simmate.apps.vasp.inputs.potcar_mappings import PBE_ELEMENT_MAPPINGS | ||
from simmate.apps.vasp.workflows.base import VaspWorkflow | ||
from simmate.apps.vasp.workflows.diffusion.neb_base import ( | ||
NebAllPathsWorkflow, | ||
SinglePathWorkflow, | ||
VaspNebFromImagesWorkflow, | ||
) | ||
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# ----------------------------------------------------------------------------- | ||
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# BULK UNITCELL RELAXATION | ||
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class Relaxation__Vasp__WarrenLab(VaspWorkflow): | ||
functional = "PBE" | ||
potcar_mappings = PBE_ELEMENT_MAPPINGS | ||
incar = dict( | ||
ALGO="Fast", | ||
EDIFF=1e-06, | ||
ENCUT=520, # TODO: set dynamically to be 1.3x highest elemental ENMAX | ||
IBRION=2, | ||
ICHARG=1, | ||
ISIF=3, | ||
ISPIN=2, | ||
ISYM=0, | ||
IVDW=12, | ||
LORBIT=11, | ||
LREAL="Auto", | ||
LWAVE=False, | ||
# MAGMOM = # TODO: set dynamically | ||
NELM=200, | ||
NELMIN=4, | ||
NSW=99, | ||
PREC="Accurate", | ||
ISMEAR=0, | ||
SIGMA=0.05, | ||
KSPACING=0.35, | ||
LMAXMIX=4, | ||
) | ||
error_handlers = [] | ||
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# ----------------------------------------------------------------------------- | ||
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# BULK UNITCELL STATIC ENERGY | ||
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class StaticEnergy__Vasp__WarrenLab(VaspWorkflow): | ||
functional = "PBE" | ||
potcar_mappings = PBE_ELEMENT_MAPPINGS | ||
incar = dict( | ||
ALGO="Fast", | ||
EDIFF=1e-06, | ||
ENCUT=520, # TODO: set dynamically to be 1.3x highest elemental ENMAX | ||
IBRION=-1, | ||
ICHARG=1, | ||
ISIF=3, | ||
ISPIN=2, | ||
ISYM=0, | ||
IVDW=12, | ||
LORBIT=11, | ||
LREAL="Auto", | ||
LWAVE=False, | ||
# MAGMOM = # TODO: set dynamically | ||
NELM=200, | ||
NELMIN=4, | ||
NSW=0, | ||
PREC="Accurate", | ||
ISMEAR=0, | ||
SIGMA=0.05, | ||
KSPACING=0.35, | ||
LMAXMIX=4, | ||
) | ||
error_handlers = [] | ||
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# ----------------------------------------------------------------------------- | ||
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# ENDPOINT SUPERCELL RELAXATIONS | ||
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class Relaxation__Vasp__WarrenLabNebEndpoint(VaspWorkflow): | ||
functional = "PBE" | ||
potcar_mappings = PBE_ELEMENT_MAPPINGS | ||
incar = dict( | ||
ALGO="Fast", | ||
EDIFF=5e-05, | ||
EDIFFG=-0.01, | ||
ENCUT=520, # TODO: set dynamically to be 1.3x highest elemental ENMAX | ||
IBRION=2, | ||
ICHARG=1, | ||
ISIF=2, | ||
ISPIN=2, | ||
ISYM=0, | ||
IVDW=12, | ||
LORBIT=11, | ||
LREAL="Auto", | ||
LWAVE=False, | ||
LCHARG=False, | ||
# MAGMOM = # TODO: set dynamically | ||
NELM=200, | ||
NSW=99, | ||
PREC="Accurate", | ||
ISMEAR=0, | ||
SIGMA=0.05, | ||
KSPACING=0.4, | ||
LMAXMIX=4, | ||
) | ||
error_handlers = [] | ||
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# ----------------------------------------------------------------------------- | ||
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# ENDPOINT SUPERCELL STATIC ENERGY | ||
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class StaticEnergy__Vasp__WarrenLabNebEndpoint(VaspWorkflow): | ||
functional = "PBE" | ||
potcar_mappings = PBE_ELEMENT_MAPPINGS | ||
incar = dict( | ||
ALGO="Fast", | ||
EDIFF=5e-05, | ||
EDIFFG=-0.01, | ||
ENCUT=520, # TODO: set dynamically to be 1.3x highest elemental ENMAX | ||
IBRION=-1, | ||
ICHARG=1, | ||
ISIF=2, | ||
ISPIN=2, | ||
ISYM=0, | ||
IVDW=12, | ||
LORBIT=11, | ||
LREAL="Auto", | ||
LWAVE=False, | ||
LCHARG=False, | ||
# MAGMOM = # TODO: set dynamically | ||
NELM=200, | ||
NSW=0, | ||
PREC="Accurate", | ||
ISMEAR=0, | ||
SIGMA=0.05, | ||
KSPACING=0.4, | ||
LMAXMIX=4, | ||
) | ||
error_handlers = [] | ||
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# ----------------------------------------------------------------------------- | ||
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# NEB FROM IMAGES | ||
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class Diffusion__Vasp__WarrenLabCiNebFromImages(VaspNebFromImagesWorkflow): | ||
functional = "PBE" | ||
potcar_mappings = PBE_ELEMENT_MAPPINGS | ||
incar = dict( | ||
ALGO="Fast", | ||
EDIFF=5e-05, | ||
EDIFFG=-0.01, | ||
ENCUT=520, # TODO: set dynamically to be 1.3x highest elemental ENMAX | ||
IBRION=3, | ||
ICHARG=1, | ||
ISIF=2, | ||
ISPIN=2, | ||
ISYM=0, | ||
IVDW=12, | ||
LORBIT=11, | ||
LREAL="Auto", | ||
LWAVE=False, | ||
LCHARG=False, | ||
# MAGMOM = # TODO: set dynamically | ||
NELM=200, | ||
NSW=99, | ||
PREC="Accurate", | ||
ISMEAR=0, | ||
SIGMA=0.05, | ||
KSPACING=0.4, | ||
LMAXMIX=4, | ||
NIMAGES=5, | ||
LCLIMB=True, | ||
SPRING=-5, | ||
POTIM=0, | ||
IOPT=1, | ||
) | ||
error_handlers = [] | ||
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# ----------------------------------------------------------------------------- | ||
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# SINGLE PATH NEB | ||
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class Diffusion__Vasp__WarrenLabNebSinglePath(SinglePathWorkflow): | ||
endpoint_relaxation_workflow = Relaxation__Vasp__WarrenLabNebEndpoint | ||
endpoint_energy_workflow = StaticEnergy__Vasp__WarrenLabNebEndpoint | ||
from_images_workflow = Diffusion__Vasp__WarrenLabCiNebFromImages | ||
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# ----------------------------------------------------------------------------- | ||
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# ALL PATHS NEB | ||
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class Diffusion__Vasp__NebAllPathsWarrenLab(NebAllPathsWorkflow): | ||
bulk_relaxation_workflow = Relaxation__Vasp__WarrenLab | ||
bulk_static_energy_workflow = StaticEnergy__Vasp__WarrenLab | ||
single_path_workflow = Diffusion__Vasp__WarrenLabNebSinglePath | ||
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# ----------------------------------------------------------------------------- |
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