mp
Materials Project-compatible recipes.
Important
Make sure that you use the Materials Project-compatible pseudpotential versions. The GGA workflows use the old (no version) PAW PBE potentials. The meta-GGA workflows currently use the v.54 PAW PBE potentials.
mp_gga_relax_flow ¶
mp_gga_relax_flow(
atoms: Atoms,
job_params: dict[str, dict[str, Any]] | None = None,
job_decorators: (
dict[str, Callable | None] | None
) = None,
) -> MPGGARelaxFlowSchema
Materials Project GGA workflow consisting of:
-
MP-compatible relax
- name: "mp_gga_relax_job"
- job: quacc.recipes.vasp.mp.mp_gga_relax_job
-
MP-compatible (second) relax
- name: "mp_gga_relax_job"
- job: quacc.recipes.vasp.mp.mp_gga_relax_job
-
MP-compatible static
- name: "mp_gga_static_job"
- job: quacc.recipes.vasp.mp.mp_gga_static_job
Parameters:
-
atoms
(Atoms
) –Atoms object for the structure.
-
job_params
(dict[str, dict[str, Any]] | None
, default:None
) –Custom parameters to pass to each Job in the Flow. This is a dictinoary where the keys are the names of the jobs and the values are dictionaries of parameters.
-
job_decorators
(dict[str, Callable | None] | None
, default:None
) –Custom decorators to apply to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are decorators.
Returns:
-
MPGGARelaxFlowSchema
–Dictionary of results. See the type-hint for the data structure.
Source code in quacc/recipes/vasp/mp.py
mp_gga_relax_job ¶
mp_gga_relax_job(
atoms: Atoms,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to relax a structure with the original Materials Project GGA(+U) settings.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
prev_dir
(SourceDirectory | None
, default:None
) –A previous directory for a prior step in the workflow.
-
**calc_kwargs
–Custom kwargs for the Vasp calculator. Set a value to
None
to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.
Returns:
-
VaspSchema
–Dictionary of results.
Source code in quacc/recipes/vasp/mp.py
mp_gga_static_job ¶
mp_gga_static_job(
atoms: Atoms,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to run a static calculation on a structure with the original Materials Project GGA(+U) settings.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
prev_dir
(SourceDirectory | None
, default:None
) –A previous directory for a prior step in the workflow.
-
**calc_kwargs
–Custom kwargs for the Vasp calculator. Set a value to
None
to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.
Returns:
-
VaspSchema
–Dictionary of results from quacc.schemas.vasp.vasp_summarize_run.
Source code in quacc/recipes/vasp/mp.py
mp_metagga_prerelax_job ¶
mp_metagga_prerelax_job(
atoms: Atoms,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to pre-relax a structure with Materials Project r2SCAN workflow settings. By default, this uses a PBEsol pre-relax step.
Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801
Parameters:
-
atoms
(Atoms
) –Atoms object
-
prev_dir
(SourceDirectory | None
, default:None
) –A previous directory for a prior step in the workflow.
-
**calc_kwargs
–Custom kwargs for the Vasp calculator. Set a value to
None
to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.
Returns:
-
VaspSchema
–Dictionary of results from quacc.schemas.vasp.vasp_summarize_run. See the type-hint for the data structure.
Source code in quacc/recipes/vasp/mp.py
mp_metagga_relax_flow ¶
mp_metagga_relax_flow(
atoms: Atoms,
job_params: dict[str, dict[str, Any]] | None = None,
job_decorators: (
dict[str, Callable | None] | None
) = None,
) -> MPMetaGGARelaxFlowSchema
Materials Project r2SCAN workflow consisting of:
-
MP-compatible pre-relax
- name: "mp_metagga_prerelax_job"
- job: quacc.recipes.vasp.mp.mp_metagga_prerelax_job
-
MP-compatible relax
- name: "mp_metagga_relax_job"
- job: quacc.recipes.vasp.mp.mp_metagga_relax_job
-
MP-compatible (second) relax
- name: "mp_metagga_relax_job"
- job: quacc.recipes.vasp.mp.mp_metagga_relax_job
-
MP-compatible static
- name: "mp_metagga_static_job"
- job: quacc.recipes.vasp.mp.mp_metagga_static_job
Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801
Parameters:
-
atoms
(Atoms
) –Atoms object for the structure.
-
job_params
(dict[str, dict[str, Any]] | None
, default:None
) –Custom parameters to pass to each Job in the Flow. This is a dictinoary where the keys are the names of the jobs and the values are dictionaries of parameters.
-
job_decorators
(dict[str, Callable | None] | None
, default:None
) –Custom decorators to apply to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are decorators.
Returns:
-
MPMetaGGARelaxFlowSchema
–Dictionary of results. See the type-hint for the data structure.
Source code in quacc/recipes/vasp/mp.py
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mp_metagga_relax_job ¶
mp_metagga_relax_job(
atoms: Atoms,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to relax a structure with Materials Project r2SCAN workflow settings. By default, this uses an r2SCAN relax step.
Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801
Parameters:
-
atoms
(Atoms
) –Atoms object
-
prev_dir
(SourceDirectory | None
, default:None
) –A previous directory for a prior step in the workflow.
-
**calc_kwargs
–Dictionary of custom kwargs for the Vasp calculator. Set a value to
None
to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.
Returns:
-
VaspSchema
–Dictionary of results.
Source code in quacc/recipes/vasp/mp.py
mp_metagga_static_job ¶
mp_metagga_static_job(
atoms: Atoms,
prev_dir: SourceDirectory | None = None,
**calc_kwargs
) -> VaspSchema
Function to run a static calculation on a structure with r2SCAN workflow Materials Project settings. By default, this uses an r2SCAN static step.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
prev_dir
(SourceDirectory | None
, default:None
) –A previous directory for a prior step in the workflow.
-
**calc_kwargs
–Dictionary of custom kwargs for the Vasp calculator. Set a value to
None
to remove a pre-existing key entirely. For a list of available keys, refer toase.calculators.vasp.vasp.Vasp
.
Returns:
-
VaspSchema
–Dictionary of results from quacc.schemas.vasp.vasp_summarize_run. See the type-hint for the data structure.