From ccd80c3f2dd2a64461c88e40548e45fdb0479e5f Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 25 Jun 2024 19:24:24 +0200 Subject: [PATCH] Full verification workchain - Rename measure to transferability and separate bands and eos --- pyproject.toml | 6 +- src/aiida_sssp_workflow/cli/run.py | 201 +- src/aiida_sssp_workflow/protocol/control.yml | 6 +- .../protocol/convergence.yml | 35 - src/aiida_sssp_workflow/protocol/criteria.yml | 38 +- .../protocol/{transferability.yml => eos.yml} | 4 +- .../protocol/verification.yml | 0 src/aiida_sssp_workflow/utils/__init__.py | 57 + src/aiida_sssp_workflow/utils/protocol.py | 27 +- src/aiida_sssp_workflow/utils/pseudo.py | 36 +- .../workflows/convergence/_base.py | 16 +- .../workflows/convergence/bands.py | 2 +- .../workflows/convergence/caching.py | 2 +- .../workflows/convergence/cohesive_energy.py | 2 +- .../workflows/convergence/eos.py | 2 +- .../convergence/phonon_frequencies.py | 4 +- .../workflows/convergence/pressure.py | 4 +- .../{measure => transferability}/__init__.py | 62 +- .../bands copy.py | 0 .../{measure => transferability}/bands.py | 61 +- .../eos.py} | 57 +- .../{measure => transferability}/report.py | 4 +- .../workflows/verification.py | 363 + .../workflows/verifications.py | 413 - .../O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf | 29079 ++++++++++++++++ tests/conftest.py | 128 +- tests/utils/test_pseudo.py | 15 + tests/workflows/convergence/test_base.py | 6 +- tests/workflows/convergence/test_caching.py | 8 +- .../test_transferability/test_run_default.yml | 29 - tests/workflows/test_verification.py | 52 + .../test_default_builder_Al_paw_.yml | 155 + .../test_default_builder_O_nc_.yml | 155 + .../test_default_builder_O_paw_.yml | 155 + .../test_bands.py | 18 +- ...st_builder_default_args_passing_False_.yml | 4 +- ...est_builder_default_args_passing_True_.yml | 4 +- .../test_bands/test_run_default.yml | 0 .../test_eos.py} | 28 +- ...r_default_args_passing_None_SSSP_True_.yml | 20 + ...ault_args_passing_cutoffs0_SSSP_True_.yml} | 4 +- ...fault_args_passing_cutoffs1_NC_False_.yml} | 4 +- ...est_run_default_check_inner_eos_inputs.yml | 0 .../test_report.py | 24 +- 44 files changed, 30390 insertions(+), 900 deletions(-) rename src/aiida_sssp_workflow/protocol/{transferability.yml => eos.yml} (95%) create mode 100644 src/aiida_sssp_workflow/protocol/verification.yml rename src/aiida_sssp_workflow/workflows/{measure => transferability}/__init__.py (52%) rename src/aiida_sssp_workflow/workflows/{measure => transferability}/bands copy.py (100%) rename src/aiida_sssp_workflow/workflows/{measure => transferability}/bands.py (86%) rename src/aiida_sssp_workflow/workflows/{measure/transferability.py => transferability/eos.py} (91%) rename src/aiida_sssp_workflow/workflows/{measure => transferability}/report.py (93%) create mode 100644 src/aiida_sssp_workflow/workflows/verification.py delete mode 100644 src/aiida_sssp_workflow/workflows/verifications.py create mode 100644 tests/_statics/upf/O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf delete mode 100644 tests/workflows/measure/test_transferability/test_run_default.yml create mode 100644 tests/workflows/test_verification.py create mode 100644 tests/workflows/test_verification/test_default_builder_Al_paw_.yml create mode 100644 tests/workflows/test_verification/test_default_builder_O_nc_.yml create mode 100644 tests/workflows/test_verification/test_default_builder_O_paw_.yml rename tests/workflows/{measure => transferability}/test_bands.py (81%) rename tests/workflows/{measure => transferability}/test_bands/test_builder_default_args_passing_False_.yml (88%) rename tests/workflows/{measure => transferability}/test_bands/test_builder_default_args_passing_True_.yml (88%) rename tests/workflows/{measure => transferability}/test_bands/test_run_default.yml (100%) rename tests/workflows/{measure/test_transferability.py => transferability/test_eos.py} (81%) create mode 100644 tests/workflows/transferability/test_eos/test_builder_default_args_passing_None_SSSP_True_.yml rename tests/workflows/{measure/test_transferability/test_builder_default_args_passing_SSSP_True_.yml => transferability/test_eos/test_builder_default_args_passing_cutoffs0_SSSP_True_.yml} (91%) rename tests/workflows/{measure/test_transferability/test_builder_default_args_passing_NC_False_.yml => transferability/test_eos/test_builder_default_args_passing_cutoffs1_NC_False_.yml} (91%) rename tests/workflows/{measure/test_transferability => transferability/test_eos}/test_run_default_check_inner_eos_inputs.yml (100%) rename tests/workflows/{measure => transferability}/test_report.py (67%) diff --git a/pyproject.toml b/pyproject.toml index 55044377..e384be9b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -43,15 +43,15 @@ aiida-sssp-workflow = "aiida_sssp_workflow.cli:cmd_root" "sssp_workflow.birch_murnaghan_fit" = "aiida_sssp_workflow.calculations.birch_murnaghan_fit:birch_murnaghan_fit" [project.entry-points."aiida.workflows"] -"sssp_workflow.measure.transferability" = "aiida_sssp_workflow.workflows.measure.transferability:EOSTransferabilityWorkChain" -"sssp_workflow.measure.bands" = "aiida_sssp_workflow.workflows.measure.bands:BandStructureWorkChain" +"sssp_workflow.transferability.eos" = "aiida_sssp_workflow.workflows.transferability.eos:TransferabilityEOSWorkChain" +"sssp_workflow.transferability.bands" = "aiida_sssp_workflow.workflows.transferability.bands:TransferabilityBandsWorkChain" "sssp_workflow.convergence.caching" = "aiida_sssp_workflow.workflows.convergence.caching:_CachingConvergenceWorkChain" "sssp_workflow.convergence.eos" = "aiida_sssp_workflow.workflows.convergence.eos:ConvergenceEOSWorkChain" "sssp_workflow.convergence.cohesive_energy" = "aiida_sssp_workflow.workflows.convergence.cohesive_energy:ConvergenceCohesiveEnergyWorkChain" "sssp_workflow.convergence.phonon_frequencies" = "aiida_sssp_workflow.workflows.convergence.phonon_frequencies:ConvergencePhononFrequenciesWorkChain" "sssp_workflow.convergence.pressure" = "aiida_sssp_workflow.workflows.convergence.pressure:ConvergencePressureWorkChain" "sssp_workflow.convergence.bands" = "aiida_sssp_workflow.workflows.convergence.bands:ConvergenceBandsWorkChain" -"sssp_workflow.verification" = "aiida_sssp_workflow.workflows.verifications:VerificationWorkChain" +"sssp_workflow.verification" = "aiida_sssp_workflow.workflows.verification:FullVerificationWorkChain" [project.urls] Documentation = "https://aiida-sssp-workflow.readthedocs.io/" diff --git a/src/aiida_sssp_workflow/cli/run.py b/src/aiida_sssp_workflow/cli/run.py index 2af74271..3bec47a9 100644 --- a/src/aiida_sssp_workflow/cli/run.py +++ b/src/aiida_sssp_workflow/cli/run.py @@ -4,16 +4,18 @@ Running verification workchain """ -import os +from typing import List, Tuple +from pathlib import Path import aiida import click from aiida import orm from aiida.cmdline.params import options, types from aiida.cmdline.utils import echo -from aiida.engine import run_get_node, submit +from aiida.engine import ProcessBuilder, run_get_node, submit from aiida.plugins import DataFactory, WorkflowFactory +from aiida_pseudo.data.pseudo.upf import UpfData from aiida_sssp_workflow.cli import cmd_root from aiida_sssp_workflow.workflows.verifications import ( DEFAULT_CONVERGENCE_PROPERTIES_LIST, @@ -21,13 +23,49 @@ DEFAULT_PROPERTIES_LIST, ) -UpfData = DataFactory("pseudo.upf") VerificationWorkChain = WorkflowFactory("sssp_workflow.verification") -# Trigger the launch by running: -# aiida-sssp-workflow launch --property measure.precision --pw-code pw-7.0@localhost --ph-code ph-7.0@localhost --protocol test --cutoff-control test --criteria efficiency --withmpi True -- examples/_static/Si_ONCV_PBE-1.2.upf +def guess_properties_list(property: list) -> Tuple[List[str], str]: + # if the property is not specified, use the default list with all properties calculated. + # otherwise, use the specified properties. + if not property: + properties_list = DEFAULT_PROPERTIES_LIST + extra_desc = "All properties" + elif len(property) == 1 and property[0] == "convergence": + properties_list = DEFAULT_CONVERGENCE_PROPERTIES_LIST + extra_desc = "Convergence" + elif len(property) == 1 and property[0] == "measure": + properties_list = DEFAULT_MEASURE_PROPERTIES_LIST + extra_desc = "Measure" + else: + properties_list = list(property) + extra_desc = f"{properties_list}" + + return properties_list, extra_desc +def guess_is_convergence(properties_list: list) -> bool: + """Check if it is a convergence test""" + return any([c for c in properties_list if c.startswith("convergence")]) + +def guess_is_full_convergence(properties_list: list) -> bool: + """Check if all properties are run for convergence test""" + + return len([c for c in properties_list if c.startswith("convergence")]) == len(DEFAULT_CONVERGENCE_PROPERTIES_LIST) + +def guess_is_measure(properties_list: list) -> bool: + """Check if it is a measure test""" + + return any([c for c in properties_list if c.startswith("measure")]) + +def guess_is_ph(properties_list: list) -> bool: + """Check if it has a measure test""" + + return any([c for c in properties_list if "phonon_frequencies" in c]) + + +# Trigger the launch by running: +# aiida-sssp-workflow launch --property measure.precision --pw-code pw-7.0@localhost --ph-code ph-7.0@localhost --protocol test --cutoff-control test --withmpi True -- examples/_static/Si_ONCV_PBE-1.2.upf @cmd_root.command("launch") @click.argument("pseudo", type=click.Path(exists=True)) @options.OverridableOption( @@ -51,11 +89,6 @@ type=click.FLOAT, help="Oxygen ecutrho to use for oxides precision measure workflow.", ) -@options.OverridableOption( - "--pw-code-large-memory", - "pw_code_large_memory", - type=types.CodeParamType(entry_point="quantumespresso.pw"), -)(required=False) @options.OverridableOption( "--ph-code", "ph_code", type=types.CodeParamType(entry_point="quantumespresso.ph") )(required=False) @@ -68,10 +101,9 @@ @click.option( "protocol", "--protocol", - default="acwf", - help="Protocol to use for the verification, (acwf, test).", + default="standard", + help="Protocol to use for the verification, (standard, quick, test).", ) -@click.option("withmpi", "--withmpi", default=True, help="Run with mpi.") @click.option("npool", "--npool", default=1, help="Number of pool.") @click.option("walltime", "--walltime", default=3600, help="Walltime.") @click.option( @@ -100,143 +132,92 @@ @click.option( "ecutwfc", "--ecutwfc", + type=float, help="Cutoff energy for wavefunctions in Rydberg.", ) @click.option( "ecutrho", "--ecutrho", + type=float, help="Cutoff energy for charge density in Rydberg.", ) -# cutoff_control, criteria, configuration is for convergence workflows only -@click.option( - "cutoff_control", - "--cutoff-control", - help="Cutoff control for convergence workflow, (standard, quick, opsp).", -) -@click.option( - "criteria", "--criteria", help="Criteria for convergence (efficiency, precision)." -) # configuration is hard coded for convergence workflow, but here is an interface for experiment purpose +# when this is passed with convergence test, only one can be passed. +# When it is passed with measure test, can be multiple configurations. @click.option( "configuration", "--configuration", multiple=True, - default=(), + default=[], help="Configuration of structure, can be: SC, FCC, BCC, Diamond, XO, XO2, XO3, X2O, X2O3, X2O5, GS, RE", ) def launch( - pw_code, - ph_code, - pw_code_large_memory, - property, - protocol, - ecutwfc, - ecutrho, - cutoff_control, - criteria, - configuration, - withmpi, - npool, - walltime, + pw_code: orm.Code, + ph_code: orm.Code, + property: list, + protocol: str, + configuration: list, + npool: int, + walltime: int, resources, - pseudo, - oxygen_pseudo, - oxygen_ecutwfc, - oxygen_ecutrho, - clean_workdir, - daemon, - comment, + pseudo: Path, + clean_workdir: bool, + daemon: bool, + comment: str, ): """Launch the verification workchain.""" - # if the property is not specified, use the default list with all properties calculated. - # otherwise, use the specified properties. - if not property: - properties_list = DEFAULT_PROPERTIES_LIST - extra_desc = "All properties" - elif len(property) == 1 and property[0] == "convergence": - properties_list = DEFAULT_CONVERGENCE_PROPERTIES_LIST - extra_desc = "Convergence" - elif len(property) == 1 and property[0] == "measure": - properties_list = DEFAULT_MEASURE_PROPERTIES_LIST - extra_desc = "Measure" - else: - properties_list = list(property) - extra_desc = f"{properties_list}" - - # validate the options are all provide for the property - is_convergence = False - is_measure = False - is_ph = False - for prop in properties_list: - if prop.startswith("convergence"): - is_convergence = True - if prop.startswith("measure"): - is_measure = True - if "phonon_frequencies" in prop: - is_ph = True - # raise error if the options are not provided - if is_convergence and not (cutoff_control and criteria): - echo.echo_critical( - "cutoff_control, criteria must be provided for convergence workflow." - ) + properties_list, extra_desc = guess_properties_list(property) - if is_measure and not (ecutwfc and ecutrho): - echo.echo_critical("ecutwfc and ecutrho must be provided for measure workflow.") + is_convergence = guess_is_convergence(properties_list) + is_full_convergence = guess_is_full_convergence(properties_list) + is_measure = guess_is_measure(properties_list) + is_ph = guess_is_ph(properties_list) if is_ph and not ph_code: - echo.echo_critical("ph_code must be provided for phonon frequencies.") - - # raise warning if the options are over provided, e.g. cutoff_control is provided for measure workflow - if is_measure and (cutoff_control or criteria): - echo.echo_warning("cutoff_control, criteria are not used for measure workflow.") - - # raise warning if pw_code_large_memory is provided for not include cohesive energy convergence workflow - if pw_code_large_memory and ( - not is_convergence or "convergence.cohesive_energy" not in properties_list - ): - echo.echo_warning("pw_code_large_memory is not used for this workflow.") + echo.echo_critical("ph_code must be provided since we run on it for phonon frequencies.") if is_convergence and len(configuration) > 1: echo.echo_critical( "Only one configuration is allowed for convergence workflow." ) - if is_convergence and (ecutwfc or ecutrho): - echo.echo_warning("ecutwfc and ecutrho are not used for convergence workflow.") + if is_measure and not is_full_convergence: + echo.echo_warning("Full convergence tests are not run, so we use maximum cutoffs for transferability verification.") + # Load the curent AiiDA profile and log to user _profile = aiida.load_profile() echo.echo_info(f"Current profile: {_profile.name}") - basename = os.path.basename(pseudo) - - computer = pw_code.computer.label - label, _ = os.path.splitext(basename) - # convert configuration to list - configuration = list(configuration) + configuration_list = list(configuration) - if len(configuration) == 0: + if len(configuration_list) == 0: conf_label = "default" - elif len(configuration) == 1: - conf_label = configuration[0] + elif len(configuration_list) == 1: + conf_label = configuration_list[0] else: - conf_label = "/".join(configuration) - - pre_label = ( - f"{protocol}" - if not is_convergence - else f"{protocol}-{criteria}-{cutoff_control}" - ) - label = orm.Str(f"({pre_label} at {computer} - {conf_label}) {label}") - - with open(pseudo, "rb") as stream: - pseudo = UpfData(stream) + conf_label = "/".join(configuration_list) resources = dict(resources) if "num_machines" not in resources: resources["num_machines"] = 1 + builder: ProcessBuilder = FullVerificationWorkChain.get_builder( + pseudo=pseudo, + protocol=protocol, + properties_list=properties_list, + configuration_list=configuration_list, + clean_workdir=clean_workdir, + ) + + builder.metadata.label = f"({protocol} at {pw_code.computer.label} - {conf_label}) {pseudo.stem}" + builder.metadata.description = f"""Calculation is run on protocol: {protocol}; on {pw_code.computer.label}; on configuration {conf_label}; on pseudo {pseudo.stem}.""" + + builder.pw_code = pw_code + if is_ph: + builder.ph_code = ph_code + inputs = { "measure": { "protocol": orm.Str(protocol), @@ -257,7 +238,7 @@ def launch( "resources": resources, "max_wallclock_seconds": walltime, "withmpi": withmpi, - } + }, ), "parallelization": orm.Dict(dict={"npool": npool}), "clean_workdir": orm.Bool(clean_workdir), diff --git a/src/aiida_sssp_workflow/protocol/control.yml b/src/aiida_sssp_workflow/protocol/control.yml index 0042070b..89a7dbfe 100644 --- a/src/aiida_sssp_workflow/protocol/control.yml +++ b/src/aiida_sssp_workflow/protocol/control.yml @@ -34,7 +34,7 @@ quick: test: description: test only - wfc_scan: [30, 35] # at fix dual - nc_dual_scan: [] # at fix wfc - nonnc_dual_scan: [] # at fix rho + wfc_scan: [20, 30] # at fix dual + nc_dual_scan: [3.0, 4.0] # at fix wfc + nonnc_dual_scan: [6.0, 8.0] # at fix rho nonnc_high_dual_scan: [8.0, 12.0] diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml index 98829079..7f0241c3 100644 --- a/src/aiida_sssp_workflow/protocol/convergence.yml +++ b/src/aiida_sssp_workflow/protocol/convergence.yml @@ -69,41 +69,6 @@ fine: scale_count: 7 scale_increment: 0.02 -acwf: - name: acwf - description: The parameters of EOS is exactly the same as it used in nat.phys.rev 2024 paper. - - base: # base parameters is inherit by other process - occupations: smearing - degauss: 0.0045 # balanced protocol of qe -> gabriel - smearing: fd - conv_thr_per_atom: 1.0e-10 - kpoints_distance: 0.06 # balanced protocol of qe -> gabriel - mixing_beta: 0.4 - - cohesive_energy: - atom_smearing: gaussian - vacuum_length: 12.0 - - phonon_frequencies: - qpoints_list: - - [0.5, 0.5, 0.5] - epsilon: false - tr2_ph: 1.0e-14 - diagonalization: cg - - pressure: - scale_count: 7 - scale_increment: 0.02 - - bands: - init_nbands_factor: 3.0 - fermi_shift: 10.0 - - eos: - scale_count: 7 - scale_increment: 0.02 - test: name: test-only description: Protocol to run test of workflow. diff --git a/src/aiida_sssp_workflow/protocol/criteria.yml b/src/aiida_sssp_workflow/protocol/criteria.yml index b24ab73a..c9d3b15a 100644 --- a/src/aiida_sssp_workflow/protocol/criteria.yml +++ b/src/aiida_sssp_workflow/protocol/criteria.yml @@ -1,6 +1,6 @@ --- -efficiency: - name: SSSP efficiency +standard: + name: initial naive defined criteria description: Protocol to pick the efficiency pseudopotestials. cohesive_energy: @@ -33,37 +33,3 @@ efficiency: eps: 1.0e-3 unit: meV/atom - -precision: - name: SSSP precision - description: Protocol to pick the precision pseudopotestials. - - cohesive_energy: - mode: 0 - bounds: [0.0, 2.0] # when relative error < 2.0 meV/atom - eps: 1.0e-3 - unit: meV/atom - - delta: - mode: 0 - bounds: [0.0, 0.1] # when absolute error < 0.1 meV/atom - eps: 1.0e-3 - unit: meV/atom - - phonon_frequencies: - mode: 0 - bounds: [0.0, 1.0] # when error < 1.0 % - eps: 1.0e-3 - unit: "%" - - pressure: - mode: 0 - bounds: [0.0, 0.5] # when relative error < 0.5% - eps: 1.0e-3 - unit: "%" - - bands: - mode: 0 - bounds: [0.0, 15] # when error eta_c < 15 meV - eps: 1.0e-3 - unit: meV/atom diff --git a/src/aiida_sssp_workflow/protocol/transferability.yml b/src/aiida_sssp_workflow/protocol/eos.yml similarity index 95% rename from src/aiida_sssp_workflow/protocol/transferability.yml rename to src/aiida_sssp_workflow/protocol/eos.yml index b6cea302..f9536fa2 100644 --- a/src/aiida_sssp_workflow/protocol/transferability.yml +++ b/src/aiida_sssp_workflow/protocol/eos.yml @@ -1,12 +1,12 @@ --- -acwf: +standard: name: acwf description: Delta measure parameters compatible with AiiDA common workflow occupations: smearing degauss: 0.0045 smearing: fd - conv_thr_per_atom: 1.0e-10 + conv_thr_per_atom: 1.0e-9 kpoints_distance: 0.06 mixing_beta: 0.4 scale_count: 7 diff --git a/src/aiida_sssp_workflow/protocol/verification.yml b/src/aiida_sssp_workflow/protocol/verification.yml new file mode 100644 index 00000000..e69de29b diff --git a/src/aiida_sssp_workflow/utils/__init__.py b/src/aiida_sssp_workflow/utils/__init__.py index 35d2eb13..5d01846d 100644 --- a/src/aiida_sssp_workflow/utils/__init__.py +++ b/src/aiida_sssp_workflow/utils/__init__.py @@ -7,6 +7,7 @@ __all__ = [ "get_default_configuration", "extract_pseudo_info", + "get_default_dual", "parse_std_filename", "LANTHANIDE_ELEMENTS", "ACTINIDE_ELEMENTS", @@ -35,3 +36,59 @@ def get_default_mpi_options( "max_wallclock_seconds": int(max_wallclock_seconds), "withmpi": with_mpi, } + +def serialize_data(data): + from aiida.orm import ( + AbstractCode, + BaseType, + Data, + Dict, + KpointsData, + List, + RemoteData, + SinglefileData, + ) + from aiida.plugins import DataFactory + + StructureData = DataFactory("core.structure") + UpfData = DataFactory("pseudo.upf") + + if isinstance(data, dict): + return {key: serialize_data(value) for key, value in data.items()} + + if isinstance(data, BaseType): + return data.value + + if isinstance(data, AbstractCode): + return data.full_label + + if isinstance(data, Dict): + return data.get_dict() + + if isinstance(data, List): + return data.get_list() + + if isinstance(data, StructureData): + return data.get_formula() + + if isinstance(data, UpfData): + return f"{data.element}" + + if isinstance(data, RemoteData): + # For `RemoteData` we compute the hash of the repository. The value returned by `Node._get_hash` is not + # useful since it includes the hash of the absolute filepath and the computer UUID which vary between tests + return data.base.repository.hash() + + if isinstance(data, KpointsData): + try: + return data.get_kpoints().tolist() + except AttributeError: + return data.get_kpoints_mesh() + + if isinstance(data, SinglefileData): + return data.get_content() + + if isinstance(data, Data): + return data.base.caching._get_hash() + + return data diff --git a/src/aiida_sssp_workflow/utils/protocol.py b/src/aiida_sssp_workflow/utils/protocol.py index d9200de7..955d96fe 100644 --- a/src/aiida_sssp_workflow/utils/protocol.py +++ b/src/aiida_sssp_workflow/utils/protocol.py @@ -1,8 +1,11 @@ +from typing import List, Tuple import yaml from importlib import resources +from aiida_sssp_workflow.utils.pseudo import DualType, get_dual_type -def get_protocol(category, name=None): + +def get_protocol(category: str, name: str | None=None): """Load and read protocol from faml file to a verbose dict if name not set, return whole protocol.""" import_path = resources.path("aiida_sssp_workflow.protocol", f"{category}.yml") @@ -13,3 +16,25 @@ def get_protocol(category, name=None): return protocol_dict[name] else: return protocol_dict + +def generate_cutoff_list(protocol_name: str, element: str, pp_type: str) -> List[Tuple[int, int]]: + """From the control protocol name, get the cutoff list + """ + match get_dual_type(pp_type, element): + case DualType.NC: + dual_type = 'nc_dual_scan' + case DualType.AUGLOW: + dual_type = 'nonnc_dual_scan' + case DualType.AUGHIGH: + dual_type = 'nonnc_high_dual_scan' + + dual_scan_list = get_protocol('control', protocol_name)[dual_type] + if len(dual_scan_list) > 0: + max_dual = int(max(dual_scan_list)) + else: + max_dual = 8 + + ecutwfc_list = get_protocol('control', protocol_name)['wfc_scan'] + + return [(e, e*max_dual) for e in ecutwfc_list] + diff --git a/src/aiida_sssp_workflow/utils/pseudo.py b/src/aiida_sssp_workflow/utils/pseudo.py index ed496d65..f8040aa3 100644 --- a/src/aiida_sssp_workflow/utils/pseudo.py +++ b/src/aiida_sssp_workflow/utils/pseudo.py @@ -3,10 +3,10 @@ from pydantic import BaseModel from importlib import resources from enum import Enum +from aiida_pseudo.data.pseudo import UpfData -from aiida.plugins import DataFactory +from .element import HIGH_DUAL_ELEMENTS -UpfData = DataFactory("pseudo.upf") REGEX_ELEMENT_V1 = re.compile(r"""(?P[a-zA-Z]{1,2})\s+Element""") REGEX_ELEMENT_V2 = re.compile( @@ -119,6 +119,18 @@ class PseudoInfo(BaseModel): # source_lib: str # ... +class DualType(Enum): + NC = "nc" + AUGLOW = "charge augmentation low" + AUGHIGH = "charge augmentation high" + +def get_dual_type(pp_type: str, element: str) -> DualType: + if element in HIGH_DUAL_ELEMENTS and pp_type != 'nc': + return DualType.AUGHIGH + elif pp_type == 'nc': + return DualType.NC + else: + return DualType.AUGLOW def extract_pseudo_info(pseudo_text: str) -> PseudoInfo: """Giving a pseudo, extract the pseudo info and return as a `PseudoInfo` object""" @@ -131,6 +143,26 @@ def extract_pseudo_info(pseudo_text: str) -> PseudoInfo: ) +def _get_proper_dual(pp_info: PseudoInfo) -> int: + if pp_info.type == "nc": + dual = 4 + else: + dual = 8 + + if pp_info.element in HIGH_DUAL_ELEMENTS and pp_info.type != "nc": + dual = 18 + + return dual + + +def get_default_dual(pseudo: UpfData) -> int: + """Based on the pseudo_type, give the cutoffs pairs""" + pp_info = extract_pseudo_info(pseudo.get_content()) + dual = _get_proper_dual(pp_info) + + return dual + + def parse_std_filename(filename: str, extension: str = "upf") -> PseudoInfo: """Parse the standard filename of pseudo and return the `PseudoInfo` object. The standard filename should be in the format of: diff --git a/src/aiida_sssp_workflow/workflows/convergence/_base.py b/src/aiida_sssp_workflow/workflows/convergence/_base.py index 7572b8d3..235e401f 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/_base.py +++ b/src/aiida_sssp_workflow/workflows/convergence/_base.py @@ -234,13 +234,22 @@ def get_builder( pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, + configuration: str | None = None, clean_workdir: bool = True, ) -> ProcessBuilder: """Generate builder for the generic convergence workflow""" builder = super().get_builder() builder.protocol = orm.Str(protocol) + if configuration is not None: + builder.configuration = orm.Str(configuration) + configuration_name = configuration + + if ret := is_valid_convergence_configuration(configuration): + raise ValueError(ret) + else: + configuration_name = "default" + # Set the default label and description # The default label is set to be the base file name of PP # The description include which configuration and which protocol is using. @@ -248,7 +257,7 @@ def get_builder( pseudo.filename if isinstance(pseudo, UpfData) else pseudo.name ) builder.metadata.description = ( - f"Run on protocol '{protocol}' and configuration '{configuration}'" + f"Run on protocol '{protocol}' and configuration '{configuration_name}'" ) if isinstance(pseudo, Path): @@ -259,11 +268,8 @@ def get_builder( if ret := is_valid_cutoff_list(cutoff_list): raise ValueError(ret) - if ret := is_valid_convergence_configuration(configuration): - raise ValueError(ret) builder.cutoff_list = orm.List(list=cutoff_list) - builder.configuration = orm.Str(configuration) builder.clean_workdir = orm.Bool(clean_workdir) return builder diff --git a/src/aiida_sssp_workflow/workflows/convergence/bands.py b/src/aiida_sssp_workflow/workflows/convergence/bands.py index af342a0f..5b4eefe7 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/bands.py +++ b/src/aiida_sssp_workflow/workflows/convergence/bands.py @@ -50,8 +50,8 @@ def get_builder( pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, code: orm.AbstractCode, + configuration: str | None = None, parallelization: dict | None = None, mpi_options: dict | None = None, clean_workdir: bool = True, # default to clean workdir diff --git a/src/aiida_sssp_workflow/workflows/convergence/caching.py b/src/aiida_sssp_workflow/workflows/convergence/caching.py index 29b285b9..4e092bc9 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/caching.py +++ b/src/aiida_sssp_workflow/workflows/convergence/caching.py @@ -52,8 +52,8 @@ def get_builder( pseudo: Path, protocol: str, cutoff_list: list, - configuration: str, code: orm.AbstractCode, + configuration: str | None = None, parallelization: dict | None = None, mpi_options: dict | None = None, clean_workdir: bool = False, diff --git a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py index 91dec93f..52ffb719 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py +++ b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py @@ -62,8 +62,8 @@ def get_builder( pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, code: orm.AbstractCode, + configuration: str | None = None, bulk_parallelization: dict | None = None, bulk_mpi_options: dict | None = None, atom_parallelization: dict | None = None, diff --git a/src/aiida_sssp_workflow/workflows/convergence/eos.py b/src/aiida_sssp_workflow/workflows/convergence/eos.py index 02d280bb..84d5cee4 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/eos.py +++ b/src/aiida_sssp_workflow/workflows/convergence/eos.py @@ -48,8 +48,8 @@ def get_builder( pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, code: orm.AbstractCode, + configuration: str | None = None, parallelization: dict | None = None, mpi_options: dict | None = None, clean_workdir: bool = True, # default to clean workdir diff --git a/src/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py b/src/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py index 23809367..a8357d24 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py +++ b/src/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py @@ -68,12 +68,12 @@ def get_builder( pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, pw_code: orm.AbstractCode, ph_code: orm.AbstractCode, + configuration: str | None = None, pw_parallelization: dict | None = None, - ph_settings: dict | None = None, pw_mpi_options: dict | None = None, + ph_settings: dict | None = None, ph_mpi_options: dict | None = None, clean_workdir: bool = True, # default to clean workdir ) -> ProcessBuilder: diff --git a/src/aiida_sssp_workflow/workflows/convergence/pressure.py b/src/aiida_sssp_workflow/workflows/convergence/pressure.py index b257c7d0..9b01919d 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/pressure.py +++ b/src/aiida_sssp_workflow/workflows/convergence/pressure.py @@ -46,11 +46,11 @@ def define(cls, spec): @classmethod def get_builder( cls, + code: orm.AbstractCode, pseudo: Union[Path, UpfData], protocol: str, cutoff_list: list, - configuration: str, - code: orm.AbstractCode, + configuration: str | None = None, parallelization: dict | None = None, mpi_options: dict | None = None, clean_workdir: bool = True, # clean workdir by default diff --git a/src/aiida_sssp_workflow/workflows/measure/__init__.py b/src/aiida_sssp_workflow/workflows/transferability/__init__.py similarity index 52% rename from src/aiida_sssp_workflow/workflows/measure/__init__.py rename to src/aiida_sssp_workflow/workflows/transferability/__init__.py index c5d4fa4b..10540d84 100644 --- a/src/aiida_sssp_workflow/workflows/measure/__init__.py +++ b/src/aiida_sssp_workflow/workflows/transferability/__init__.py @@ -3,17 +3,21 @@ workchain. """ +from typing import Tuple +from pathlib import Path + from aiida import orm -from aiida.plugins import DataFactory +from aiida_pseudo.data.pseudo import UpfData +from aiida_sssp_workflow.utils import get_default_mpi_options, get_default_dual from aiida_sssp_workflow.workflows import SelfCleanWorkChain -UpfData = DataFactory("pseudo.upf") - class _BaseMeasureWorkChain(SelfCleanWorkChain): """Base Measure Workchain since bands measure and precision measure share same input ports""" + _DEFAULT_WAVEFUNCTION_CUTOFF = 200 + @classmethod def define(cls, spec): """Define the process specification.""" @@ -25,8 +29,8 @@ def define(cls, spec): help='Pseudopotential to be verified') spec.input('protocol', valid_type=orm.Str, required=True, help='The protocol which define input calculation parameters.') - spec.input('wavefunction_cutoff', valid_type=orm.Float, required=True, help='The wavefunction cutoff.') - spec.input('charge_density_cutoff', valid_type=orm.Float, required=True, help='The charge density cutoff.') + spec.input('wavefunction_cutoff', valid_type=orm.Int, required=True, help='The wavefunction cutoff.') + spec.input('charge_density_cutoff', valid_type=orm.Int, required=True, help='The charge density cutoff.') spec.input( "parallelization", valid_type=orm.Dict, @@ -40,6 +44,54 @@ def define(cls, spec): help="The MPI options for the `PwCalculation`.", ) + @classmethod + def get_builder( + cls, + code: orm.AbstractCode, + pseudo: Path | UpfData, + protocol: str, + cutoffs: Tuple[float, float] | None = None, + parallelization: dict | None = None, + mpi_options: dict | None = None, + clean_workdir: bool = True, # default to clean workdir + ): + builder = super().get_builder() + builder.code = code + builder.protocol = orm.Str(protocol) + + if isinstance(pseudo, Path): + builder.pseudo = UpfData.get_or_create(pseudo) + else: + builder.pseudo = pseudo + + if cutoffs is None: + ecutwfc = cls._DEFAULT_WAVEFUNCTION_CUTOFF + ecutrho = cls._DEFAULT_WAVEFUNCTION_CUTOFF * get_default_dual( + builder.pseudo + ) + else: + ecutwfc = cutoffs[0] + ecutrho = cutoffs[1] + + builder.wavefunction_cutoff, builder.charge_density_cutoff = ( + orm.Int(round(ecutwfc)), + orm.Int(round(ecutrho)), + ) + + if parallelization: + builder.parallelization = orm.Dict(parallelization) + else: + builder.parallelization = orm.Dict() + + if mpi_options: + builder.mpi_options = orm.Dict(mpi_options) + else: + builder.mpi_options = orm.Dict(get_default_mpi_options()) + + builder.clean_workdir = orm.Bool(clean_workdir) + + return builder + def _get_pw_cutoff( self, structure: orm.StructureData, ecutwfc: float, ecutrho: float ): diff --git a/src/aiida_sssp_workflow/workflows/measure/bands copy.py b/src/aiida_sssp_workflow/workflows/transferability/bands copy.py similarity index 100% rename from src/aiida_sssp_workflow/workflows/measure/bands copy.py rename to src/aiida_sssp_workflow/workflows/transferability/bands copy.py diff --git a/src/aiida_sssp_workflow/workflows/measure/bands.py b/src/aiida_sssp_workflow/workflows/transferability/bands.py similarity index 86% rename from src/aiida_sssp_workflow/workflows/measure/bands.py rename to src/aiida_sssp_workflow/workflows/transferability/bands.py index f045846e..9ccebfd4 100644 --- a/src/aiida_sssp_workflow/workflows/measure/bands.py +++ b/src/aiida_sssp_workflow/workflows/transferability/bands.py @@ -3,17 +3,18 @@ Bands distance of many input pseudos """ +from typing import Tuple from pathlib import Path from aiida import orm -from aiida.plugins import DataFactory from aiida.engine import ToContext, ProcessBuilder +from aiida_pseudo.data.pseudo import UpfData from aiida_sssp_workflow.utils import ( get_protocol, get_standard_structure, ) -from aiida_sssp_workflow.utils import get_default_mpi_options, extract_pseudo_info +from aiida_sssp_workflow.utils import extract_pseudo_info from aiida_sssp_workflow.utils.structure import ( UNARIE_CONFIGURATIONS, get_default_configuration, @@ -22,10 +23,8 @@ from aiida_sssp_workflow.workflows.evaluate._bands import ( BandsWorkChain as EvaluateBandsWorkChain, ) -from aiida_sssp_workflow.workflows.measure import _BaseMeasureWorkChain -from aiida_sssp_workflow.workflows.measure.report import BandStructureReport - -UpfData = DataFactory("pseudo.upf") +from aiida_sssp_workflow.workflows.transferability import _BaseMeasureWorkChain +from aiida_sssp_workflow.workflows.transferability.report import BandsReport def validate_input_pseudos(d_pseudos, _): @@ -44,7 +43,7 @@ def is_valid_convergence_configuration(value, _=None): return f"Configuration {value} is not valid. Valid configurations are {valid_configurations}" -class BandStructureWorkChain(_BaseMeasureWorkChain): +class TransferabilityBandsWorkChain(_BaseMeasureWorkChain): """WorkChain to run bands measure, run without sym for distance compare and band structure along the path """ @@ -54,7 +53,6 @@ class BandStructureWorkChain(_BaseMeasureWorkChain): @classmethod def define(cls, spec): """Define the process specification.""" - # yapf: disable super().define(spec) spec.input( "configuration", @@ -86,7 +84,7 @@ def define(cls, spec): required=True, help="The structure used for the convergence.", ) - spec.output( # XXX: I am same as transferibility workchain. combine me. + spec.output( # XXX: I am same as transferibility workchain. combine me. "report", valid_type=orm.Dict, required=True, @@ -95,7 +93,7 @@ def define(cls, spec): def _setup_pseudos(self): """Setup pseudos""" - # XXX: this is same as trans WF, consider combine + # XXX: this is same as eos WF, consider combine pseudo_info = extract_pseudo_info( self.inputs.pseudo.get_content(), ) @@ -171,26 +169,25 @@ def structure(self): @classmethod def get_builder( cls, + code: orm.AbstractCode, pseudo: Path | UpfData, protocol: str, - wavefunction_cutoff: float, - charge_density_cutoff: float, - code: orm.AbstractCode, + cutoffs: Tuple[float, float] | None = None, configuration: list | None = None, parallelization: dict | None = None, mpi_options: dict | None = None, clean_workdir: bool = True, # default to clean workdir ) -> ProcessBuilder: """Return a builder to run this EOS convergence workchain""" - builder = super().get_builder() - builder.protocol = orm.Str(protocol) - if isinstance(pseudo, Path): - builder.pseudo = UpfData.get_or_create(pseudo) - else: - builder.pseudo = pseudo - builder.wavefunction_cutoff = orm.Float(wavefunction_cutoff) - builder.charge_density_cutoff = orm.Float(charge_density_cutoff) - builder.code = code + builder = super().get_builder( + code, + pseudo, + protocol, + cutoffs, + mpi_options, + parallelization, + clean_workdir, + ) if configuration is not None: builder.configuration = orm.Str(configuration) @@ -204,20 +201,8 @@ def get_builder( ) builder.metadata.description = ( f"""Run on protocol '{protocol}' | configuration '{configuration if configuration is not None else "default"}' | """ - f" base (ecutwfc, ecutrho) = ({wavefunction_cutoff}, {charge_density_cutoff})" + f" base (ecutwfc, ecutrho) = ({builder.wavefunction_cutoff.value}, {builder.charge_density_cutoff.value})" ) - builder.clean_workdir = orm.Bool(clean_workdir) - builder.code = code - - if parallelization: - builder.parallelization = orm.Dict(parallelization) - else: - builder.parallelization = orm.Dict() - - if mpi_options: - builder.mpi_options = orm.Dict(mpi_options) - else: - builder.mpi_options = orm.Dict(get_default_mpi_options()) return builder @@ -337,10 +322,10 @@ def inspect_bands(self): } try: - validated_report = BandStructureReport.construct(band_dict) - self.report("BandStructureReport report is validated") + validated_report = BandsReport.construct(band_dict) + self.report("BandsReport is validated") except Exception as e: - self.report(f"BandStructureReport in sot validated: {e}") + self.report(f"BandsReport in sot validated: {e}") raise e else: self.out("report", orm.Dict(dict=validated_report.model_dump()).store()) diff --git a/src/aiida_sssp_workflow/workflows/measure/transferability.py b/src/aiida_sssp_workflow/workflows/transferability/eos.py similarity index 91% rename from src/aiida_sssp_workflow/workflows/measure/transferability.py rename to src/aiida_sssp_workflow/workflows/transferability/eos.py index 72e51262..1d9bd0f5 100644 --- a/src/aiida_sssp_workflow/workflows/measure/transferability.py +++ b/src/aiida_sssp_workflow/workflows/transferability/eos.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- """Workchain to calculate delta factor of specific psp""" - +from typing import Tuple from pathlib import Path from aiida import orm @@ -16,7 +16,6 @@ get_protocol, get_standard_structure, ) -from aiida_sssp_workflow.utils import get_default_mpi_options from aiida_sssp_workflow.utils.pseudo import ( extract_pseudo_info, compute_total_nelectrons, @@ -24,15 +23,13 @@ CurateType, ) from aiida_sssp_workflow.workflows.evaluate._metric import MetricWorkChain -from aiida_sssp_workflow.workflows.measure import _BaseMeasureWorkChain -from aiida_sssp_workflow.workflows.measure.report import TransferabilityReport +from aiida_sssp_workflow.workflows.transferability import _BaseMeasureWorkChain +from aiida_sssp_workflow.workflows.transferability.report import EOSReport -class EOSTransferabilityWorkChain(_BaseMeasureWorkChain): +class TransferabilityEOSWorkChain(_BaseMeasureWorkChain): """Workchain run EOS on 10 structures and compute nu/delta metric factor""" - # pylint: disable=too-many-instance-attributes - _OXIDE_CONFIGURATIONS = OXIDE_CONFIGURATIONS # _UNARIE_GS_CONFIGURATIONS = UNARIE_CONFIGURATIONS + ["GS"] @@ -176,7 +173,7 @@ def get_pseudos(self, configuration) -> dict: def _setup_protocol(self): """unzip and parse protocol parameters to context""" protocol = get_protocol( - category="transferability", name=self.inputs.protocol.value + category="eos", name=self.inputs.protocol.value ) self.ctx.protocol = protocol @@ -193,11 +190,10 @@ def protocol(self): @classmethod def get_builder( cls, + code: orm.AbstractCode, pseudo: Path | UpfData, protocol: str, - wavefunction_cutoff: float, - charge_density_cutoff: float, - code: orm.AbstractCode, + cutoffs: Tuple[float, float] | None = None, configurations: list | None = None, curate_type: str | None = None, # sssp -> pslib O; nc -> dojo O oxygen_pseudo: Path | UpfData | None = None, @@ -208,15 +204,15 @@ def get_builder( clean_workdir: bool = True, # default to clean workdir ) -> ProcessBuilder: """Return a builder to run this EOS convergence workchain""" - builder = super().get_builder() - builder.protocol = orm.Str(protocol) - if isinstance(pseudo, Path): - builder.pseudo = UpfData.get_or_create(pseudo) - else: - builder.pseudo = pseudo - builder.wavefunction_cutoff = orm.Float(wavefunction_cutoff) - builder.charge_density_cutoff = orm.Float(charge_density_cutoff) - builder.code = code + builder = super().get_builder( + code, + pseudo, + protocol, + cutoffs, + mpi_options, + parallelization, + clean_workdir, + ) if configurations is not None: builder.configurations = orm.List(configurations) @@ -261,21 +257,8 @@ def get_builder( ) builder.metadata.description = ( f"""Run on protocol '{protocol}' | configurations '{configurations if configurations is not None else "all"}' | """ - f"with oxygen_pseudo '{builder.oxygen_pseudo.filename}' | base (ecutwfc, ecutrho) = ({wavefunction_cutoff}, {charge_density_cutoff})" + f"with oxygen_pseudo '{builder.oxygen_pseudo.filename}' | base (ecutwfc, ecutrho) = ({builder.wavefunction_cutoff.value}, {builder.charge_density_cutoff.value})" ) - builder.clean_workdir = orm.Bool(clean_workdir) - builder.code = code - - if parallelization: - builder.parallelization = orm.Dict(parallelization) - else: - builder.parallelization = orm.Dict() - - if mpi_options: - builder.mpi_options = orm.Dict(mpi_options) - else: - builder.mpi_options = orm.Dict(get_default_mpi_options()) - return builder def prepare_evaluate_builder( @@ -457,10 +440,10 @@ def inspect_transferability(self): ) try: - validated_report = TransferabilityReport.construct(transferability_reports) - self.report("TransferabilityReport report is validated.") + validated_report = EOSReport.construct(transferability_reports) + self.report("EOSReport is validated.") except Exception as e: - self.report(f"TransferabilityReport report is not validated: {e}") + self.report(f"EOSReport is not validated: {e}") raise e else: self.out( diff --git a/src/aiida_sssp_workflow/workflows/measure/report.py b/src/aiida_sssp_workflow/workflows/transferability/report.py similarity index 93% rename from src/aiida_sssp_workflow/workflows/measure/report.py rename to src/aiida_sssp_workflow/workflows/transferability/report.py index 27874779..20f379ac 100644 --- a/src/aiida_sssp_workflow/workflows/measure/report.py +++ b/src/aiida_sssp_workflow/workflows/transferability/report.py @@ -8,7 +8,7 @@ class SingleEOSEntry(BaseModel): exit_status: int -class TransferabilityReport(BaseModel): +class EOSReport(BaseModel): eos_dict: dict[str, SingleEOSEntry] @classmethod @@ -29,7 +29,7 @@ class SingleBandEntry(BaseModel): exit_status: int -class BandStructureReport(BaseModel): +class BandsReport(BaseModel): bands: SingleBandEntry band_structure: SingleBandEntry diff --git a/src/aiida_sssp_workflow/workflows/verification.py b/src/aiida_sssp_workflow/workflows/verification.py new file mode 100644 index 00000000..b2db61de --- /dev/null +++ b/src/aiida_sssp_workflow/workflows/verification.py @@ -0,0 +1,363 @@ +# -*- coding: utf-8 -*- +""" +All in one verification workchain +""" +from typing import Tuple +from pathlib import Path + +from aiida import orm +from aiida.engine import if_, ProcessBuilder +from aiida.engine.processes.exit_code import ExitCode +from aiida.engine.processes.functions import calcfunction +from aiida.plugins import WorkflowFactory +from aiida_pseudo.data.pseudo import UpfData + +from aiida_sssp_workflow.utils.protocol import generate_cutoff_list, get_protocol +from aiida_sssp_workflow.utils import get_default_mpi_options, parse, serialize_data +from aiida_sssp_workflow.utils.pseudo import PseudoInfo, extract_pseudo_info +from aiida_sssp_workflow.workflows import SelfCleanWorkChain + +@calcfunction +def parse_pseudo_info(pseudo): + """parse the pseudo info as a Dict""" + try: + info = parse(pseudo.get_content()) + except ValueError: + return ExitCode(100, "cannot parse the info of pseudopotential.") + + return orm.Dict(dict=info) + + +DEFAULT_CONVERGENCE_PROPERTIES_LIST = [ + "convergence.cohesive_energy", + "convergence.pressure", + "convergence.eos", + "convergence.bands", + "convergence.phonon_frequencies", +] + +DEFAULT_MEASURE_PROPERTIES_LIST = [ + "transferability.eos", + "transferability.bands", +] + +DEFAULT_PROPERTIES_LIST = ( + DEFAULT_MEASURE_PROPERTIES_LIST + DEFAULT_CONVERGENCE_PROPERTIES_LIST +) + +def compute_recommended_cutoffs(workchains: dict, pseudo: UpfData, criteria_name: str='standard'): + """Input is a dict with workchain name and values are the workchain node, + loop over the workchain and apply the criteria to get the recommended cutoffs. + """ + criteria = get_protocol(category='criteria', name=criteria_name) + success_workchains = {k: w for k, w in workchains.items() if w.is_finished_ok} + if len(success_workchains) == len(DEFAULT_CONVERGENCE_PROPERTIES_LIST): + # All convergence test are finished correct use the recommended cutoffs + ecutwfc = -1 + for k, w in success_workchains.items(): + k: str + + recommended_ecutwfc, _ = converge_check(w.outputs.report, criteria[k]) + + ecutwfc = max(ecutwfc, recommended_ecutwfc) + + elif len(workchains) > len(success_workchains): + ecutwfc = 300 + else: + ecutwfc = 200 + + return get_default_cutoff(pseudo, ecutwfc) + +def converge_check(report: ConvergenceReport, criteria: dict) -> Tuple[int, int]: + """From the report, go through evaluation node of reference and convergence test points, + compute the convergence behavior of the convergence run and based on the criteria, + give the recommended cutoff pair. + It gives pair since it will anchor the evaluation workchain where it converged and write out its cutoff pair. + So this is suitable for both ecutwfc and ecutrho check out. + """ + # TODO: + + +class FullVerificationWorkChain(SelfCleanWorkChain): + """Full verification work chain include to run convergence test, band structure and EOS verification""" + + # This two class attributes will control whether a WF flow is + # run and results write to outputs ports. + _VALID_CONGENCENCE_WF = DEFAULT_CONVERGENCE_PROPERTIES_LIST + _VALID_MEASURE_WF = DEFAULT_MEASURE_PROPERTIES_LIST + _CRITERIA = 'v2024.1001' + + @classmethod + def define(cls, spec): + super().define(spec) + spec.input('pw_code', valid_type=orm.AbstractCode, + help='The `pw.x` code use for the `PwCalculation`.') + spec.input('ph_code', valid_type=orm.AbstractCode, required=True, + help='The `ph.x` code use for the `PhCalculation`.') + spec.input('pseudo', valid_type=UpfData, required=True, + help='Pseudopotential to be verified') + spec.input('protocol', valid_type=orm.Str, + help='Verification protocol') # XXX: validate, can only be standard, quick, test + spec.input('curate_type', valid_type=orm.Str, required=True, + help='sssp or nc, which oxygen to use') # XXX: validation + spec.input('dry_run', valid_type=orm.Bool, default=lambda: orm.Bool(False)) + spec.input( + "parallelization", + valid_type=orm.Dict, + required=False, + help="The parallelization settings for the `PwCalculation`.", + ) + spec.input( + "mpi_options", + valid_type=orm.Dict, + required=False, + help="The MPI options for the `PwCalculation`.", + ) + + spec.outline( + cls._setup, + cls._prepare_subworkchain_builders, + if_(cls._not_dry_run)( + cls._run_convergence_test, + cls._inspect_convergence_test, + cls._set_cutoffs, + cls._run_transferability_verification, + cls._inspect_transferability_verification, + ), + ) + + spec.output('pseudo_info', valid_type=orm.Dict, required=True, + help='pseudopotential info') + spec.output_namespace('builders', dynamic=True, + help='Flat out subworkchain builders info, only output this port when it is in dry run.') + for wfname in cls._VALID_MEASURE_WF: + spec.output_namespace(wfname, dynamic=True, + help=f'results of {wfname} calculation.') + for wfname in cls._VALID_CONGENCENCE_WF: + spec.output_namespace(wfname, dynamic=True, + help=f'results of {wfname} calculation.') + + spec.exit_code(401, 'ERROR_CACHING_ON_BUT_FAILED', + message='The caching is triggered but failed.') + spec.exit_code(811, 'WARNING_NOT_ALL_SUB_WORKFLOW_OK', + message='The sub-workflows {processes} is not finished ok.') + + @classmethod + def get_builder( + cls, + pw_code: orm.Code, + ph_code: orm.Code, + pseudo: Path, + protocol: str, + curate_type: str, + dry_run: bool = False, + parallelization: dict | None = None, + mpi_options: dict | None = None, + clean_workdir: bool = True, + ) -> ProcessBuilder: + builder = super().get_builder() + builder.protocol = orm.Str(protocol) + builder.pw_code = pw_code + builder.ph_code = ph_code + builder.pseudo = UpfData.get_or_create(pseudo) + builder.clean_workdir = orm.Bool(clean_workdir) + builder.curate_type = orm.Str(curate_type) + builder.dry_run = orm.Bool(dry_run) + + + if parallelization: + builder.parallelization = orm.Dict(parallelization) + else: + builder.parallelization = orm.Dict() + + if mpi_options: + builder.mpi_options = orm.Dict(mpi_options) + else: + builder.mpi_options = orm.Dict(get_default_mpi_options()) + + + return builder + + def _setup(self): + pseudo: UpfData = self.inputs.pseudo + pseudo_info: PseudoInfo = extract_pseudo_info(pseudo.get_content()) + self.ctx.element = pseudo_info.element + self.ctx.pp_type = pseudo_info.type + + def _prepare_subworkchain_builders(self): + """Use input prepare builder for each property subworkchain + It will builder as a dict ctx further called `builders` has properties name as key. + """ + protocol = self.inputs.protocol.value + mapping_to_convergence = { + 'standard': 'balanced', + 'quick': 'balanced', + 'test': 'test', + } + mapping_to_control = { + 'standard': 'standard', + 'quick': 'quick', + 'test': 'test', + } + + cutoff_list = generate_cutoff_list(mapping_to_control[protocol], self.ctx.element, self.ctx.pp_type) + + builders = {} + for property in self._VALID_CONGENCENCE_WF: + _WorkChain = WorkflowFactory(f"sssp_workflow.{property}") + builder_inputs = { + "pseudo": self.inputs.pseudo, + "protocol": mapping_to_convergence[protocol], + "cutoff_list": cutoff_list, + "clean_workdir": self.inputs.clean_workdir.value, + } + if "phonon_frequencies" in property: + builder_inputs['pw_code'] = self.inputs.pw_code + builder_inputs['ph_code'] = self.inputs.ph_code + else: + builder_inputs['code'] = self.inputs.pw_code + + # The problem with this setting is nothing is optimized for the atom + # and npool is always set to 1. + # Meanwhile, I don't want to add support to all types of scheduler + # (Especially, I am using hyperqueue at the moment which has diffrent mpi_options inputs as slurm) + # The ultimate solution would be to have a single interface to set for all kinds of schedule. + if "cohesive_energy" in property: + builder_inputs['bulk_parallelization'] = self.inputs.parallelization + builder_inputs['bulk_mpi_options'] = self.inputs.mpi_options + builder_inputs['atom_parallelization'] = self.inputs.parallelization + builder_inputs['atom_mpi_options'] = self.inputs.mpi_options + elif "phonon_frequencies" in property: + npool = 1 # XXX: Need to be optimized + builder_inputs['pw_parallelization'] = self.inputs.parallelization + builder_inputs['pw_mpi_options'] = self.inputs.mpi_options + builder_inputs['ph_mpi_options'] = self.inputs.mpi_options + builder_inputs['ph_settings'] = {"CMDLINE": ["-npool", f"{npool}"]} + else: + builder_inputs['parallelization'] = self.inputs.parallelization + builder_inputs['mpi_options'] = self.inputs.mpi_options + + builder: ProcessBuilder = _WorkChain.get_builder( + **builder_inputs, + ) + + builders[property] = builder + + mapping_to_eos = { + 'standard': 'standard', + 'quick': 'standard', + 'test': 'test', + } + + mapping_to_bands = { + 'standard': 'balanced', + 'quick': 'balanced', + 'test': 'test', + } + + _WorkChain = WorkflowFactory("sssp_workflow.transferability.eos") + builder: ProcessBuilder = _WorkChain.get_builder( + code=self.inputs.pw_code, + pseudo=self.inputs.pseudo, + protocol=mapping_to_eos[protocol], + curate_type=self.inputs.curate_type.value, + clean_workdir=self.inputs.clean_workdir.value, + ) + builder.parallelization = self.inputs.parallelization + builder.mpi_options = self.inputs.mpi_options + + builders['transferability.eos'] = builder + + _WorkChain = WorkflowFactory("sssp_workflow.transferability.bands") + builder: ProcessBuilder = _WorkChain.get_builder( + code=self.inputs.pw_code, + pseudo=self.inputs.pseudo, + protocol=mapping_to_bands[protocol], + clean_workdir=self.inputs.clean_workdir.value, + ) + builder.parallelization = self.inputs.parallelization + builder.mpi_options = self.inputs.mpi_options + + builders['transferability.bands'] = builder + + self.ctx.builders = builders + + def _not_dry_run(self): + dry_run = self.inputs.dry_run.value + + # Write to the output of all builder for check if it is dry run + # which is helpful for test and sanity check. + if dry_run: + serialized_builders = {k: serialize_data(builder._inputs(prune=True)) for k, builder in self.ctx.builders.items()} + + self.out("builders", serialized_builders) + + return not dry_run + + def _run_convergence_test(self): + for property in self.ctx.convergence_properties_list: + running = self.submit(self.ctx.builders.get(property)) + self.report( + f"Submit {property} convergence workchain pk={running.pk}" + ) + + self.to_context(_=running) + + self.ctx.convergence_workchains[f"{property}"] = running + + def _inspect_convergence_test(self): + self._report_and_results(workchains=self.ctx.convergence_workchains) + + def _set_cutoffs(self): + """Set cutoffs for the transferability verification, if full convergence + test are run, then use the maximum cutoff for the transferability run. + """ + for property in self.ctx.transferability_propertios_list: + wavefunction_cutoff, charge_density_cutoff = compute_recommended_cutoffs(self.ctx.convergence_workchains, criteria=self._CRITERIA) + builder = self.ctx.builders.get(property) + builder.wavefunction_cutoff, builder.change_density_cutoff = wavefunction_cutoff, charge_density_cutoff + + def _run_transferability_verification(self): + """Run delta measure sub-workflow""" + for property in self.ctx.transferability_properties_list: + running = self.submit(builders.get(property)) + self.report(f"Submit {property} measure workchain pk={running.pk}") + + self.to_context(_=running) + self.ctx.transferability_workchains[f"{property}"] = running + + def _inspect_transferability_verification(self): + """Inspect delta measure results""" + return self._report_and_results(wname_list=self._VALID_MEASURE_WF) + + def _report_and_results(self, workchains): + """result to respective output namespace""" + + not_finished_ok_wf = {} + for wname, workchain in workchains.items(): + # dump all output as it is to verification workflow output + self.ctx.finished_ok_wf[wname] = workchain.pk + self.out(wname, workchain.outputs) + + # XXX:??? am I needed? + # for label in workchain.outputs: + # # output node and namespace -> verification workflow outputs + # self.out(f"{wname}.{label}", workchain.outputs[label]) + # map?? + + if not workchain.is_finished_ok: + self.logger.warning( + f"The sub-workflow {wname} pk={workchain.pk} not finished ok." + ) + not_finished_ok_wf[wname] = workchain.pk + + if not_finished_ok_wf: + return self.exit_codes.WARNING_NOT_ALL_SUB_WORKFLOW_OK.format( + processes=not_finished_ok_wf + ) + + def on_terminated(self): + super().on_terminated() + + if not self.inputs.clean_workdir.value: + self.report(f"{type(self)}: remote folders will not be cleaned") diff --git a/src/aiida_sssp_workflow/workflows/verifications.py b/src/aiida_sssp_workflow/workflows/verifications.py deleted file mode 100644 index 229c4b90..00000000 --- a/src/aiida_sssp_workflow/workflows/verifications.py +++ /dev/null @@ -1,413 +0,0 @@ -# -*- coding: utf-8 -*- -""" -All in one verification workchain -""" - -# pylint: disable=cyclic-import -from aiida import orm -from aiida.engine import ToContext, if_ -from aiida.engine.processes.exit_code import ExitCode -from aiida.engine.processes.functions import calcfunction -from aiida.plugins import DataFactory, WorkflowFactory - -from aiida_sssp_workflow.workflows import SelfCleanWorkChain -from aiida_sssp_workflow.workflows.convergence import _BaseConvergenceWorkChain -from aiida_sssp_workflow.workflows.convergence.caching import ( - _CachingConvergenceWorkChain, -) -from aiida_sssp_workflow.workflows.measure import _BaseMeasureWorkChain - -UpfData = DataFactory("pseudo.upf") - - -@calcfunction -def parse_pseudo_info(pseudo): - """parse the pseudo info as a Dict""" - from pseudo_parser.upf_parser import parse - - try: - info = parse(pseudo.get_content()) - except ValueError: - return ExitCode(100, "cannot parse the info of pseudopotential.") - - return orm.Dict(dict=info) - - -_REMOTE_FOLDER_DEPENDENT_CONVERENCE_PROPERTIES_LIST = [ - "convergence.bands", - "convergence.phonon_frequencies", -] - -_REMOTE_FOLDER_INDEPENDENT_CONVERGENCE_PROPERTIES_LIST = [ - "convergence.cohesive_energy", - "convergence.pressure", - "convergence.delta", -] - -DEFAULT_CONVERGENCE_PROPERTIES_LIST = ( - _REMOTE_FOLDER_DEPENDENT_CONVERENCE_PROPERTIES_LIST - + _REMOTE_FOLDER_INDEPENDENT_CONVERGENCE_PROPERTIES_LIST -) - -DEFAULT_MEASURE_PROPERTIES_LIST = [ - "measure.precision", - "measure.bands", -] - -DEFAULT_PROPERTIES_LIST = ( - DEFAULT_MEASURE_PROPERTIES_LIST + DEFAULT_CONVERGENCE_PROPERTIES_LIST -) - - -class VerificationWorkChain(SelfCleanWorkChain): - """The verification workflow to run all test for the given pseudopotential""" - - # This two class attributes will control whether a WF flow is - # run and results write to outputs ports. - _VALID_CONGENCENCE_WF = [ - "convergence.cohesive_energy", - "convergence.phonon_frequencies", - "convergence.pressure", - "convergence.delta", - "convergence.bands", - ] - _VALID_MEASURE_WF = [ - "measure.precision", - "measure.bands", - ] - - @classmethod - def define(cls, spec): - super().define(spec) - # yapf: disable - spec.expose_inputs(_BaseMeasureWorkChain, namespace='measure', - exclude=['code', 'pseudo', 'options', 'parallelization', 'clean_workdir']) - spec.expose_inputs(_BaseConvergenceWorkChain, namespace='convergence', - exclude=['code', 'pseudo', 'options', 'parallelization', 'clean_workdir']) - spec.input('pw_code', valid_type=orm.AbstractCode, - help='The `pw.x` code use for the `PwCalculation`.') - spec.input('ph_code', valid_type=orm.AbstractCode, required=False, - help='The `ph.x` code use for the `PhCalculation`.') - spec.input('pw_code_large_memory', valid_type=orm.AbstractCode, required=False, - help='The `pw.x` code use for the `PwCalculation` require large memory.') - spec.input('pseudo', valid_type=UpfData, required=True, - help='Pseudopotential to be verified') - spec.input('wavefunction_cutoff', valid_type=orm.Float, required=False, default=lambda: orm.Float(100.0), - help='The wavefunction cutoff for the Measure properties.') - spec.input('charge_density_cutoff', valid_type=orm.Float, required=False, default=lambda: orm.Float(800.0), - help='The charge density cutoff for the Measure properties.') - spec.input('label', valid_type=orm.Str, required=False, - help='label store for display as extra attributes.') - spec.input('properties_list', valid_type=orm.List, - default=lambda: orm.List(list=DEFAULT_PROPERTIES_LIST), - help='The preperties will be calculated, passed as a list.') - spec.input('options', valid_type=orm.Dict, required=False, - help='Optional `options`') - spec.input('parallelization', valid_type=orm.Dict, required=False, - help='Parallelization options') - - spec.outline( - cls.setup_code_resource_options, - cls.parse_pseudo, - cls.init_setup, - if_(cls.is_verify_convergence)( - if_(cls.is_caching)( - cls.run_caching, - cls.inspect_caching, - ), - cls.run_remote_folder_dependent_convergence, - cls.run_remote_folder_independent_convergence, - cls.inspect_convergence, - ), - if_(cls.is_verify_measure)( - cls.run_measure, - cls.inspect_measure, - ), - ) - spec.output('pseudo_info', valid_type=orm.Dict, required=True, - help='pseudopotential info') - for wfname in cls._VALID_MEASURE_WF: - spec.output_namespace(wfname, dynamic=True, - help=f'results of {wfname} calculation.') - for wfname in cls._VALID_CONGENCENCE_WF: - spec.output_namespace(wfname, dynamic=True, - help=f'results of {wfname} calculation.') - - spec.exit_code(401, 'ERROR_CACHING_ON_BUT_FAILED', - message='The caching is triggered but failed.') - spec.exit_code(811, 'WARNING_NOT_ALL_SUB_WORKFLOW_OK', - message='The sub-workflows {processes} is not finished ok.') - # yapf: enable - - def setup_code_resource_options(self): - """ - setup resource options and parallelization for `PwCalculation` from inputs - """ - if "options" in self.inputs: - self.ctx.options = self.inputs.options.get_dict() - else: - from aiida_sssp_workflow.utils import get_default_options - - self.ctx.options = get_default_options( - with_mpi=True, - ) - - if "parallelization" in self.inputs: - self.ctx.parallelization = self.inputs.parallelization.get_dict() - else: - self.ctx.parallelization = {} - - @staticmethod - def _label_from_pseudo_info(pseudo_info) -> str: - """derive a label string from pseudo_info dict""" - element = pseudo_info["element"] - pp_type = pseudo_info["pp_type"] - z_valence = pseudo_info["z_valence"] - - return f"{element}.{pp_type}.z_{z_valence}" - - def parse_pseudo(self): - """parse pseudo""" - pseudo_info = parse_pseudo_info(self.inputs.pseudo) - self.ctx.pseudo_info = pseudo_info.get_dict() - self.node.base.extras.set_many( - self.ctx.pseudo_info - ) # set the extra attributes for the node - - self.out("pseudo_info", pseudo_info) - - def init_setup(self): - """prepare inputs for all verification process""" - - if "label" in self.inputs: - label = self.inputs.label.value - else: - label = self._label_from_pseudo_info(self.ctx.pseudo_info) - - self.node.base.extras.set("label", label) - - # Properties list - valid_list = self._VALID_MEASURE_WF + self._VALID_CONGENCENCE_WF - self.ctx.properties_list = [ - p for p in self.inputs.properties_list.get_list() if p in valid_list - ] - - # Measure workflow: bands measure and precision measure workflows inputs setting - measure_inputs = self.exposed_inputs(_BaseMeasureWorkChain, namespace="measure") - measure_inputs["pseudo"] = self.inputs.pseudo - measure_inputs["code"] = self.inputs.pw_code - measure_inputs["options"] = self.inputs.options - measure_inputs["parallelization"] = self.inputs.parallelization - - measure_inputs["clean_workdir"] = self.inputs.clean_workdir - - self.ctx.measure_inputs = { - "precision": measure_inputs.copy(), - "bands": measure_inputs.copy(), - } - - # Convergence inputs setting, the properties of convergence test are: - # 1. cohesive energy - # 2. phonon frequencies - # 3. pressue - # 4. delta - # 5. bands distance - self.ctx.convergence_inputs = dict() - - convergence_inputs = self.exposed_inputs( - _BaseConvergenceWorkChain, namespace="convergence" - ) - convergence_inputs["code"] = self.inputs.pw_code - convergence_inputs["pseudo"] = self.inputs.pseudo - convergence_inputs["options"] = self.inputs.options - convergence_inputs["parallelization"] = self.inputs.parallelization - - convergence_inputs["clean_workdir"] = self.inputs.clean_workdir - - for prop in ["delta", "pressure"]: - self.ctx.convergence_inputs[prop] = convergence_inputs.copy() - - # The cohesive energy evaluation may hit the ran out of memory issue, - # so use the pw_code_large_memory if provided. - if "convergence.cohesive_energy" in self.ctx.properties_list: - inputs_cohesive_energy = convergence_inputs.copy() - if "pw_code_large_memory" in self.inputs: - inputs_cohesive_energy["pw_code_large_memory"] = ( - self.inputs.pw_code_large_memory - ) - - self.ctx.convergence_inputs["cohesive_energy"] = inputs_cohesive_energy - - # Here, the shallow copy can be used since the type of convergence_inputs - # is AttributesDict. - # The deepcopy can't be used, since it will create new data node. - if "convergence.phonon_frequencies" in self.ctx.properties_list: - inputs_phonon_frequencies = convergence_inputs.copy() - inputs_phonon_frequencies.pop("code", None) - inputs_phonon_frequencies["pw_code"] = self.inputs.pw_code - inputs_phonon_frequencies["ph_code"] = self.inputs.ph_code - inputs_phonon_frequencies["clean_workdir"] = orm.Bool( - False - ) # For phonon frequencies convergence workflow, the clean dir is taken care by the the finalize step of the verification workflow. - - self.ctx.convergence_inputs["phonon_frequencies"] = ( - inputs_phonon_frequencies - ) - - if "convergence.bands" in self.ctx.properties_list: - inputs_bands = convergence_inputs.copy() - inputs_bands["clean_workdir"] = orm.Bool( - False - ) # For bands convergence workflow, the clean dir is taken care by the the finalize step of the verification workflow. - - self.ctx.convergence_inputs["bands"] = inputs_bands - - # Caching inputs setting - # The running strategy of caching is: - # 1. run phonon_frequencies/bands convergence workflow - # 2. run cleandir for workchains (which will be the finalize step of phonon_frequencies/bands convergence workflow) - # 3. run cohesive_energy/pressure/delta convergence workflow which will use the cached data and clean on the fly - # 4. get the recommended cutoffs - # 5. run measure workflow using the recommended cutoffs - self.ctx.caching_inputs = convergence_inputs.copy() - self.ctx.caching_inputs["clean_workdir"] = orm.Bool( - False - ) # shouldn't clean until last, default of _caching but do it here explicitly - - # to collect workchains in a dict - self.ctx.workchains = dict() - - # For store the finished_ok workflow - self.ctx.finished_ok_wf = dict() - - def inspect_measure(self): - """Inspect delta measure results""" - return self._report_and_results(wname_list=self._VALID_MEASURE_WF) - - def is_verify_convergence(self): - """Whether to run convergence test workflows""" - if "_caching" in self.ctx.properties_list: - # for only run caching workflow - return True - - for p in self.ctx.properties_list: - if "convergence" in p: - return True - - return False - - def is_caching(self): - """run caching when more than one convergence test""" - # If the aiida config set pw caching off, then not caching any - from aiida.manage.caching import get_use_cache - - identifier = "aiida.calculations:quantumespresso.pw" - return get_use_cache(identifier=identifier) - - def run_caching(self): - """run pressure verification for caching""" - running = self.submit(_CachingConvergenceWorkChain, **self.ctx.caching_inputs) - self.report( - f"The caching is triggered, submit and run caching " - f"workchain pk={running.pk} for following convergence test." - "" - ) - - return ToContext(verify_caching=running) - - def inspect_caching(self): - """Simply check whether caching run finished okay.""" - workchain = self.ctx.verify_caching - - if not workchain.is_finished_ok: - return self.exit_codes.ERROR_CACHING_ON_BUT_FAILED - - def _run_convergence(self, plist): - for property in self.ctx.properties_list: - property_name = property.split(".")[1] - if property in plist: - ConvergenceWorkflow = WorkflowFactory(f"sssp_workflow.{property}") - - running = self.submit( - ConvergenceWorkflow, **self.ctx["convergence_inputs"][property_name] - ) - self.report( - f"Submit {property_name} convergence workchain pk={running.pk}" - ) - - self.to_context(_=running) - self.ctx.workchains[f"{property}"] = running - - def run_remote_folder_dependent_convergence(self): - """ - running convergence workflow that requires remote_folder not cleaned, e.g. phonon_frequencies, bands - """ - self._run_convergence(_REMOTE_FOLDER_DEPENDENT_CONVERENCE_PROPERTIES_LIST) - - def run_remote_folder_independent_convergence(self): - """ - running convergence workflow that requires remote_folder not cleaned, e.g. phonon_frequencies, bands - """ - self._run_convergence(_REMOTE_FOLDER_INDEPENDENT_CONVERGENCE_PROPERTIES_LIST) - - def inspect_convergence(self): - """ - inspect the convergence result - - the list set the avaliable convergence workchain that will be inspected - """ - return self._report_and_results(wname_list=self._VALID_CONGENCENCE_WF) - - def is_verify_measure(self): - """ - Whether to run measure (delta measure, bands distance} workflow. - """ - for p in self.ctx.properties_list: - if "measure" in p: - return True - - return False - - def run_measure(self): - """Run delta measure sub-workflow""" - for property in DEFAULT_MEASURE_PROPERTIES_LIST: - property_name = property.split(".")[1] - if property in self.ctx.properties_list: - MeasureWorkflow = WorkflowFactory(f"sssp_workflow.{property}") - - running = self.submit( - MeasureWorkflow, **self.ctx["measure_inputs"][property_name] - ) - self.report(f"Submit {property_name} measure workchain pk={running.pk}") - - self.to_context(_=running) - self.ctx.workchains[f"{property}"] = running - - def _report_and_results(self, wname_list): - """result to respective output namespace""" - - not_finished_ok_wf = {} - for wname, workchain in self.ctx.workchains.items(): - if wname in wname_list: - # dump all output as it is to verification workflow output - self.ctx.finished_ok_wf[wname] = workchain.pk - for label in workchain.outputs: - # output node and namespace -> verification workflow outputs - self.out(f"{wname}.{label}", workchain.outputs[label]) - - if not workchain.is_finished_ok: - self.logger.warning( - f"The sub-workflow {wname} pk={workchain.pk} not finished ok." - ) - not_finished_ok_wf[wname] = workchain.pk - - if not_finished_ok_wf: - return self.exit_codes.WARNING_NOT_ALL_SUB_WORKFLOW_OK.format( - processes=not_finished_ok_wf - ) - - def on_terminated(self): - super().on_terminated() - - if not self.inputs.clean_workdir.value: - self.report(f"{type(self)}: remote folders will not be cleaned") diff --git a/tests/_statics/upf/O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf b/tests/_statics/upf/O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf new file mode 100644 index 00000000..d019d9c0 --- /dev/null +++ b/tests/_statics/upf/O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf @@ -0,0 +1,29079 @@ + + + UPF file from ATOMPAW code with following input + O 8 + XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001 + 2 2 0 0 0 0 + 2 1 4 + 0 0 0 + c + v + v + 1 + 1.41 1.2 1.4 1.2 + y + 2 + n + y + 2 + n + VANDERBILT + 2 2.5 ultrasoft + 1.41 + 1.41 + 1.41 + 1.41 + PWSCFOUT + upfdx 0.005 upfxmin -9.0 upfzmesh 1.0 + END + + + + + + + 1.23409804086679561E-04 1.24028398303918723E-04 1.24650093237575098E-04 + 1.25274904430054836E-04 1.25902847501669837E-04 1.26533938151030049E-04 + 1.27168192155434101E-04 1.27805625371265637E-04 1.28446253734387799E-04 + 1.29090093260543438E-04 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4.96747096225589008E-32 + 3.41212059799906535E-32 2.33940367720902641E-32 1.60094405003998811E-32 + 1.09352736992402055E-32 7.45508694455407577E-33 5.07256783708006103E-33 + 3.44464635757550265E-33 2.33461678475738477E-33 1.57924376763419330E-33 + 1.06621668999635974E-33 7.18451404796092239E-34 4.83160667325431535E-34 + 3.24271925551187758E-34 2.17187381426225225E-34 1.45170811684423163E-34 + 9.68402350006641251E-35 6.44713226902797261E-35 4.28356445569258244E-35 + 2.84026186887469863E-35 1.87934266532166943E-35 1.24087174181387954E-35 + 8.17579095607903060E-36 5.37565938581246284E-36 3.52726583273952197E-36 + 2.30963953205488010E-36 1.50916276333979673E-36 9.83994793296184340E-37 + 6.40160640329352101E-37 4.15553393006111401E-37 2.69171274705028161E-37 + 1.73981847660133025E-37 1.12214627733153967E-37 7.22190565401541616E-38 + 4.63755195280623566E-38 2.97119839323365262E-38 1.89921244894686291E-38 + 1.21127164218052222E-38 7.70814910699319984E-39 4.89439268586801819E-39 + 3.10080507553721457E-39 1.95998798405523989E-39 + + + + diff --git a/tests/conftest.py b/tests/conftest.py index 7cd1d2a6..db27f076 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -10,6 +10,7 @@ from aiida import orm from aiida.orm.utils.managers import NodeLinksManager from aiida.engine import ProcessBuilder +from aiida_sssp_workflow.utils import serialize_data pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] @@ -62,76 +63,21 @@ def _code_generator(bin): @pytest.fixture(scope="function") def pseudo_path(): - def _pseudo_path(element="Al"): - if element == "Al": + def _pseudo_path(pseudo="Al.paw"): + if pseudo == "Al.paw": path = STATICS_DIR / "upf" / "Al.paw.pbe.z_3.ld1.psl.v0.1.upf" - elif element == "O_nc": + elif pseudo == "O.nc": path = STATICS_DIR / "upf" / "O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf" + elif pseudo == "O.paw": + path = STATICS_DIR / "upf" / "O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf" else: - raise ValueError(f"pseudo for {element} not found") + raise ValueError(f"pseudo {pseudo} not found") return path return _pseudo_path -def _serialize_data(data): - from aiida.orm import ( - AbstractCode, - BaseType, - Data, - Dict, - KpointsData, - List, - RemoteData, - SinglefileData, - ) - from aiida.plugins import DataFactory - - StructureData = DataFactory("core.structure") - UpfData = DataFactory("pseudo.upf") - - if isinstance(data, dict): - return {key: _serialize_data(value) for key, value in data.items()} - - if isinstance(data, BaseType): - return data.value - - if isinstance(data, AbstractCode): - return data.full_label - - if isinstance(data, Dict): - return data.get_dict() - - if isinstance(data, List): - return data.get_list() - - if isinstance(data, StructureData): - return data.get_formula() - - if isinstance(data, UpfData): - return f"{data.element}" - - if isinstance(data, RemoteData): - # For `RemoteData` we compute the hash of the repository. The value returned by `Node._get_hash` is not - # useful since it includes the hash of the absolute filepath and the computer UUID which vary between tests - return data.base.repository.hash() - - if isinstance(data, KpointsData): - try: - return data.get_kpoints().tolist() - except AttributeError: - return data.get_kpoints_mesh() - - if isinstance(data, SinglefileData): - return data.get_content() - - if isinstance(data, Data): - return data.base.caching._get_hash() - - return data - - @pytest.fixture def serialize_inputs(): """Serialize the given process inputs into a dictionary with nodes turned into their value representation. @@ -141,69 +87,13 @@ def serialize_inputs(): :return: dictionary """ - def _serialize_data(data): - from aiida.orm import ( - AbstractCode, - BaseType, - Data, - Dict, - KpointsData, - List, - RemoteData, - SinglefileData, - ) - from aiida.plugins import DataFactory - - StructureData = DataFactory("core.structure") - UpfData = DataFactory("pseudo.upf") - - if isinstance(data, dict): - return {key: _serialize_data(value) for key, value in data.items()} - - if isinstance(data, BaseType): - return data.value - - if isinstance(data, AbstractCode): - return data.full_label - - if isinstance(data, Dict): - return data.get_dict() - - if isinstance(data, List): - return data.get_list() - - if isinstance(data, StructureData): - return data.get_formula() - - if isinstance(data, UpfData): - return f"{data.element}" - - if isinstance(data, RemoteData): - # For `RemoteData` we compute the hash of the repository. The value returned by `Node._get_hash` is not - # useful since it includes the hash of the absolute filepath and the computer UUID which vary between tests - return data.base.repository.hash() - - if isinstance(data, KpointsData): - try: - return data.get_kpoints().tolist() - except AttributeError: - return data.get_kpoints_mesh() - - if isinstance(data, SinglefileData): - return data.get_content() - - if isinstance(data, Data): - return data.base.caching._get_hash() - - return data - def _serialize_inputs(inputs: NodeLinksManager): # NodeLinksManager -> dict _inputs = {} for key in inputs._get_keys(): _inputs[key] = inputs[key] - return _serialize_data(_inputs) + return serialize_data(_inputs) return _serialize_inputs @@ -218,6 +108,6 @@ def serialize_builder(): """ def _serialize_builder(builder: ProcessBuilder): - return _serialize_data(builder._inputs(prune=True)) + return serialize_data(builder._inputs(prune=True)) return _serialize_builder diff --git a/tests/utils/test_pseudo.py b/tests/utils/test_pseudo.py index 7ffd5077..94a8e093 100644 --- a/tests/utils/test_pseudo.py +++ b/tests/utils/test_pseudo.py @@ -1,11 +1,14 @@ """Test ``utils.pseudo`` module.""" +from _pytest.pytester import pytester import pytest from pathlib import Path from aiida_sssp_workflow.utils import extract_pseudo_info, parse_std_filename from aiida_sssp_workflow.utils.pseudo import ( + DualType, compute_total_nelectrons, + get_dual_type, get_pseudo_O, get_pseudo_N, CurateType, @@ -67,3 +70,15 @@ def test_compute_total_nelectrons(): ("X2O5", {"O": pseudo_O, "N": pseudo_N}, 80), ]: assert compute_total_nelectrons(configuration, pseudos) == n_total + +@pytest.mark.parametrize( + "element, pp_type, expected_dual_type", + [ + ('He', 'nc', DualType.NC), + ('Fe', 'nc', DualType.NC), + ('Fe', 'paw', DualType.AUGHIGH), + ('H', 'us', DualType.AUGLOW), + ] +) +def test_get_dual_type(element, pp_type, expected_dual_type): + assert get_dual_type(pp_type, element) == expected_dual_type diff --git a/tests/workflows/convergence/test_base.py b/tests/workflows/convergence/test_base.py index 609bc4c4..2b6a62cf 100644 --- a/tests/workflows/convergence/test_base.py +++ b/tests/workflows/convergence/test_base.py @@ -33,7 +33,7 @@ def test_run_default( if "phonon_frequencies" in entry_point: # require passing pw_code and ph_code builder: ProcessBuilder = _ConvergencWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", @@ -43,7 +43,7 @@ def test_run_default( ) else: builder: ProcessBuilder = _ConvergencWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", @@ -95,7 +95,7 @@ def test_builder_pseudo_as_upfdata( data_regression, ): _ConvergencWorkChain = WorkflowFactory(entry_point) - pseudo = UpfData.get_or_create(pseudo_path("Al")) + pseudo = UpfData.get_or_create(pseudo_path()) builder: ProcessBuilder = _ConvergencWorkChain.get_builder( pseudo=pseudo, diff --git a/tests/workflows/convergence/test_caching.py b/tests/workflows/convergence/test_caching.py index 599da183..218042e3 100644 --- a/tests/workflows/convergence/test_caching.py +++ b/tests/workflows/convergence/test_caching.py @@ -24,7 +24,7 @@ def test_caching_bands( # but are both valid cached source. This cause caching race condition. with enable_caching(identifier="aiida.calculations:quantumespresso.*"): bands_builder: ProcessBuilder = _ConvergenceBandsWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", @@ -102,7 +102,7 @@ def test_caching_phonon_frequencies( with enable_caching(identifier="aiida.calculations:quantumespresso.*"): phonon_frequencies_builder: ProcessBuilder = ( _ConvergencePhononFrequenciessWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", @@ -174,7 +174,7 @@ def test_caching_bands_rerun_pw_prepare( # but are both valid cached source. This cause caching race condition. with enable_caching(identifier="aiida.calculations:quantumespresso.*"): bands_builder: ProcessBuilder = _ConvergenceBandsWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", @@ -235,7 +235,7 @@ def test_caching_phonon_frequencies_rerun_pw_prepare( with enable_caching(identifier="aiida.calculations:quantumespresso.*"): phonon_frequencies_builder: ProcessBuilder = ( _ConvergencePhononFrequenciessWorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", cutoff_list=[(20, 80), (30, 120)], configuration="DC", diff --git a/tests/workflows/measure/test_transferability/test_run_default.yml b/tests/workflows/measure/test_transferability/test_run_default.yml deleted file mode 100644 index 6bc4acb2..00000000 --- a/tests/workflows/measure/test_transferability/test_run_default.yml +++ /dev/null @@ -1,29 +0,0 @@ -clean_workdir: true -configuration: XO -element: Al -eos: - clean_workdir: false - kpoints_distance: 0.5 - max_iterations: 5 - pw: - code: pw-docker@localhost - parallelization: {} - parameters: - CONTROL: - calculation: scf - disk_io: nowf - ELECTRONS: - conv_thr: 2.0e-06 - mixing_beta: 0.4 - SYSTEM: - degauss: 0.0045 - ecutrho: 120 - ecutwfc: 30 - occupations: smearing - smearing: fd - pseudos: - Al: Al - O: O - scale_count: 5 - scale_increment: 0.02 - structure: AlO diff --git a/tests/workflows/test_verification.py b/tests/workflows/test_verification.py new file mode 100644 index 00000000..ee846ce0 --- /dev/null +++ b/tests/workflows/test_verification.py @@ -0,0 +1,52 @@ +import pytest + +from aiida.engine import ProcessBuilder, run_get_node +from aiida.plugins import WorkflowFactory + + +@pytest.mark.parametrize( + 'pseudo_', [ + 'Al.paw', + 'O.nc', + 'O.paw', + ] +) +def test_default_builder(pseudo_, code_generator, pseudo_path, data_regression): + """Check the builder is created from inputs""" + _WorkChain = WorkflowFactory('sssp_workflow.verification') + + builder: ProcessBuilder = _WorkChain.get_builder( + pw_code=code_generator('pw'), + ph_code=code_generator('ph'), + pseudo=pseudo_path(pseudo_), + protocol='test', + curate_type='sssp', + dry_run=True, + ) + + result, _ = run_get_node(builder) + + data_regression.check(result['builders']) + +# TODO: test using nc Oxygen when curate_type is 'nc' + +@pytest.mark.slow +def test_default_verification(code_generator, pseudo_path, data_regression): + """Check the builder is created from inputs""" + _WorkChain = WorkflowFactory('sssp_workflow.verification') + + builder: ProcessBuilder = _WorkChain.get_builder( + pw_code=code_generator('pw'), + ph_code=code_generator('ph'), + pseudo=pseudo_path('Al.paw'), + protocol='test', + curate_type='sssp', + dry_run=False, + ) + + result, node = run_get_node(builder) + + + + + diff --git a/tests/workflows/test_verification/test_default_builder_Al_paw_.yml b/tests/workflows/test_verification/test_default_builder_Al_paw_.yml new file mode 100644 index 00000000..cf13ac73 --- /dev/null +++ b/tests/workflows/test_verification/test_default_builder_Al_paw_.yml @@ -0,0 +1,155 @@ +convergence.bands: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 160 + - - 30 + - 240 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: Al +convergence.cohesive_energy: + atom_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + atom_parallelization: {} + bulk_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + bulk_parallelization: {} + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 160 + - - 30 + - 240 + metadata: + call_link_label: convergence_cohesive_energy + description: Run on protocol 'test' and configuration 'default' + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + protocol: test + pseudo: Al +convergence.eos: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 160 + - - 30 + - 240 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: Al +convergence.phonon_frequencies: + clean_workdir: true + cutoff_list: + - - 20 + - 160 + - - 30 + - 240 + metadata: + call_link_label: convergence_phonon_frequencies + description: Run on protocol 'test' and configuration 'default' + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + ph_code: ph-docker@localhost + ph_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + ph_settings: + CMDLINE: + - -npool + - '1' + protocol: test + pseudo: Al + pw_code: pw-docker@localhost + pw_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + pw_parallelization: {} +convergence.pressure: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 160 + - - 30 + - 240 + metadata: + call_link_label: convergence_pressure + description: Run on protocol 'test' and configuration 'default' + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: Al +transferability.bands: + charge_density_cutoff: 1600 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: band_structure_verification + description: Run on protocol 'test' | configuration 'default' | base (ecutwfc, + ecutrho) = (200, 1600) + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: Al + wavefunction_cutoff: 200 +transferability.eos: + charge_density_cutoff: 1600 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: transferability_eos + description: Run on protocol 'test' | configurations 'all' | with oxygen_pseudo + 'O.paw.pbe.z_6.ld1.psl.v0.1.upf' | base (ecutwfc, ecutrho) = (200, 1600) + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + oxygen_ecutrho: 560.0 + oxygen_ecutwfc: 70.0 + oxygen_pseudo: O + parallelization: {} + protocol: test + pseudo: Al + wavefunction_cutoff: 200 diff --git a/tests/workflows/test_verification/test_default_builder_O_nc_.yml b/tests/workflows/test_verification/test_default_builder_O_nc_.yml new file mode 100644 index 00000000..4675c226 --- /dev/null +++ b/tests/workflows/test_verification/test_default_builder_O_nc_.yml @@ -0,0 +1,155 @@ +convergence.bands: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 80 + - - 30 + - 120 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +convergence.cohesive_energy: + atom_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + atom_parallelization: {} + bulk_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + bulk_parallelization: {} + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 80 + - - 30 + - 120 + metadata: + call_link_label: convergence_cohesive_energy + description: Run on protocol 'test' and configuration 'default' + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + protocol: test + pseudo: O +convergence.eos: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 80 + - - 30 + - 120 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +convergence.phonon_frequencies: + clean_workdir: true + cutoff_list: + - - 20 + - 80 + - - 30 + - 120 + metadata: + call_link_label: convergence_phonon_frequencies + description: Run on protocol 'test' and configuration 'default' + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + ph_code: ph-docker@localhost + ph_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + ph_settings: + CMDLINE: + - -npool + - '1' + protocol: test + pseudo: O + pw_code: pw-docker@localhost + pw_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + pw_parallelization: {} +convergence.pressure: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 80 + - - 30 + - 120 + metadata: + call_link_label: convergence_pressure + description: Run on protocol 'test' and configuration 'default' + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +transferability.bands: + charge_density_cutoff: 800 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: band_structure_verification + description: Run on protocol 'test' | configuration 'default' | base (ecutwfc, + ecutrho) = (200, 800) + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O + wavefunction_cutoff: 200 +transferability.eos: + charge_density_cutoff: 800 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: transferability_eos + description: Run on protocol 'test' | configurations 'all' | with oxygen_pseudo + 'O.paw.pbe.z_6.ld1.psl.v0.1.upf' | base (ecutwfc, ecutrho) = (200, 800) + label: O.nc.pbe.z_6.oncvpsp3.dojo.v0.4.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + oxygen_ecutrho: 560.0 + oxygen_ecutwfc: 70.0 + oxygen_pseudo: O + parallelization: {} + protocol: test + pseudo: O + wavefunction_cutoff: 200 diff --git a/tests/workflows/test_verification/test_default_builder_O_paw_.yml b/tests/workflows/test_verification/test_default_builder_O_paw_.yml new file mode 100644 index 00000000..5bca6da0 --- /dev/null +++ b/tests/workflows/test_verification/test_default_builder_O_paw_.yml @@ -0,0 +1,155 @@ +convergence.bands: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 240 + - - 30 + - 360 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +convergence.cohesive_energy: + atom_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + atom_parallelization: {} + bulk_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + bulk_parallelization: {} + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 240 + - - 30 + - 360 + metadata: + call_link_label: convergence_cohesive_energy + description: Run on protocol 'test' and configuration 'default' + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + protocol: test + pseudo: O +convergence.eos: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 240 + - - 30 + - 360 + metadata: + call_link_label: convergence_eos + description: Run on protocol 'test' and configuration 'default' + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +convergence.phonon_frequencies: + clean_workdir: true + cutoff_list: + - - 20 + - 240 + - - 30 + - 360 + metadata: + call_link_label: convergence_phonon_frequencies + description: Run on protocol 'test' and configuration 'default' + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + ph_code: ph-docker@localhost + ph_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + ph_settings: + CMDLINE: + - -npool + - '1' + protocol: test + pseudo: O + pw_code: pw-docker@localhost + pw_mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + pw_parallelization: {} +convergence.pressure: + clean_workdir: true + code: pw-docker@localhost + cutoff_list: + - - 20 + - 240 + - - 30 + - 360 + metadata: + call_link_label: convergence_pressure + description: Run on protocol 'test' and configuration 'default' + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O +transferability.bands: + charge_density_cutoff: 3600 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: band_structure_verification + description: Run on protocol 'test' | configuration 'default' | base (ecutwfc, + ecutrho) = (200, 3600) + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + parallelization: {} + protocol: test + pseudo: O + wavefunction_cutoff: 200 +transferability.eos: + charge_density_cutoff: 3600 + clean_workdir: true + code: pw-docker@localhost + metadata: + call_link_label: transferability_eos + description: Run on protocol 'test' | configurations 'all' | with oxygen_pseudo + 'O.paw.pbe.z_6.ld1.psl.v0.1.upf' | base (ecutwfc, ecutrho) = (200, 3600) + label: O.paw.pbe.z_6.atompaw.jth.v1.1-std.upf + mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false + oxygen_ecutrho: 560.0 + oxygen_ecutwfc: 70.0 + oxygen_pseudo: O + parallelization: {} + protocol: test + pseudo: O + wavefunction_cutoff: 200 diff --git a/tests/workflows/measure/test_bands.py b/tests/workflows/transferability/test_bands.py similarity index 81% rename from tests/workflows/measure/test_bands.py rename to tests/workflows/transferability/test_bands.py index 37a1fe66..90d776f5 100644 --- a/tests/workflows/measure/test_bands.py +++ b/tests/workflows/transferability/test_bands.py @@ -4,7 +4,7 @@ from aiida.plugins import DataFactory, WorkflowFactory from aiida.engine import ProcessBuilder, run_get_node -from aiida_sssp_workflow.workflows.measure.report import BandStructureReport +from aiida_sssp_workflow.workflows.transferability.report import BandsReport UpfData = DataFactory("pseudo.upf") @@ -12,14 +12,13 @@ @pytest.mark.slow def test_run_default(pseudo_path, code_generator, serialize_inputs, data_regression): """Test band structure verification workflow""" - _WorkChain = WorkflowFactory("sssp_workflow.measure.bands") + _WorkChain = WorkflowFactory("sssp_workflow.transferability.bands") builder: ProcessBuilder = _WorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", configuration="SC", - wavefunction_cutoff=25, - charge_density_cutoff=100, + cutoffs=(25, 100), code=code_generator("pw"), clean_workdir=True, ) @@ -37,7 +36,7 @@ def test_run_default(pseudo_path, code_generator, serialize_inputs, data_regress assert "bands" in result assert "band_structure" in result - report = BandStructureReport.construct(result["report"].get_dict()) + report = BandsReport.construct(result["report"].get_dict()) bands_node = orm.load_node(report.bands.uuid) band_structure_node = orm.load_node(report.band_structure.uuid) @@ -63,13 +62,12 @@ def test_builder_default_args_passing( data_regression, ): """Test transferability workflow builder is correctly created with default args""" - _WorkChain = WorkflowFactory("sssp_workflow.measure.bands") + _WorkChain = WorkflowFactory("sssp_workflow.transferability.bands") builder: ProcessBuilder = _WorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", - wavefunction_cutoff=25, - charge_density_cutoff=100, + cutoffs=(25, 100), code=code_generator("pw"), clean_workdir=clean_workdir, ) diff --git a/tests/workflows/measure/test_bands/test_builder_default_args_passing_False_.yml b/tests/workflows/transferability/test_bands/test_builder_default_args_passing_False_.yml similarity index 88% rename from tests/workflows/measure/test_bands/test_builder_default_args_passing_False_.yml rename to tests/workflows/transferability/test_bands/test_builder_default_args_passing_False_.yml index 066883de..59dd263f 100644 --- a/tests/workflows/measure/test_bands/test_builder_default_args_passing_False_.yml +++ b/tests/workflows/transferability/test_bands/test_builder_default_args_passing_False_.yml @@ -1,4 +1,4 @@ -charge_density_cutoff: 100.0 +charge_density_cutoff: 100 clean_workdir: false code: pw-docker@localhost metadata: @@ -14,4 +14,4 @@ mpi_options: parallelization: {} protocol: test pseudo: Al -wavefunction_cutoff: 25.0 +wavefunction_cutoff: 25 diff --git a/tests/workflows/measure/test_bands/test_builder_default_args_passing_True_.yml b/tests/workflows/transferability/test_bands/test_builder_default_args_passing_True_.yml similarity index 88% rename from tests/workflows/measure/test_bands/test_builder_default_args_passing_True_.yml rename to tests/workflows/transferability/test_bands/test_builder_default_args_passing_True_.yml index a23279cc..27d68c34 100644 --- a/tests/workflows/measure/test_bands/test_builder_default_args_passing_True_.yml +++ b/tests/workflows/transferability/test_bands/test_builder_default_args_passing_True_.yml @@ -1,4 +1,4 @@ -charge_density_cutoff: 100.0 +charge_density_cutoff: 100 clean_workdir: true code: pw-docker@localhost metadata: @@ -14,4 +14,4 @@ mpi_options: parallelization: {} protocol: test pseudo: Al -wavefunction_cutoff: 25.0 +wavefunction_cutoff: 25 diff --git a/tests/workflows/measure/test_bands/test_run_default.yml b/tests/workflows/transferability/test_bands/test_run_default.yml similarity index 100% rename from tests/workflows/measure/test_bands/test_run_default.yml rename to tests/workflows/transferability/test_bands/test_run_default.yml diff --git a/tests/workflows/measure/test_transferability.py b/tests/workflows/transferability/test_eos.py similarity index 81% rename from tests/workflows/measure/test_transferability.py rename to tests/workflows/transferability/test_eos.py index 66c3605b..535486c4 100644 --- a/tests/workflows/measure/test_transferability.py +++ b/tests/workflows/transferability/test_eos.py @@ -4,7 +4,7 @@ from aiida.plugins import DataFactory, WorkflowFactory from aiida.engine import ProcessBuilder, run_get_node -from aiida_sssp_workflow.workflows.measure.report import TransferabilityReport +from aiida_sssp_workflow.workflows.transferability.report import EOSReport UpfData = DataFactory("pseudo.upf") @@ -17,15 +17,14 @@ def test_run_default_check_inner_eos_inputs( Used to test basic things of _base convergence workchain such as the output ports are correct and the report is correct in the format. """ - _WorkChain = WorkflowFactory("sssp_workflow.measure.transferability") + _WorkChain = WorkflowFactory("sssp_workflow.transferability.eos") builder: ProcessBuilder = _WorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", configurations=["SC", "XO"], - wavefunction_cutoff=25, - charge_density_cutoff=100, - oxygen_pseudo=pseudo_path("O_nc"), + cutoffs=(25, 100), + oxygen_pseudo=pseudo_path("O.nc"), oxygen_ecutwfc=30, oxygen_ecutrho=120, code=code_generator("pw"), @@ -59,7 +58,7 @@ def test_run_default_check_inner_eos_inputs( assert "XO" in result assert "report" in result - validated_report = TransferabilityReport.construct(**result["report"]) + validated_report = EOSReport.construct(**result["report"]) assert {"SC", "XO"} == set(validated_report.eos_dict.keys()) @@ -74,13 +73,15 @@ def test_run_default_check_inner_eos_inputs( @pytest.mark.parametrize( - "curate_type,clean_workdir", + "cutoffs,curate_type,clean_workdir", [ - ("SSSP", True), - ("NC", False), + ((25, 100), "SSSP", True), + ((25, 100), "NC", False), + (None, "SSSP", True), ], ) def test_builder_default_args_passing( + cutoffs, curate_type, clean_workdir, pseudo_path, @@ -89,13 +90,12 @@ def test_builder_default_args_passing( data_regression, ): """Test transferability workflow builder is correctly created with default args""" - _WorkChain = WorkflowFactory("sssp_workflow.measure.transferability") + _WorkChain = WorkflowFactory("sssp_workflow.transferability.eos") builder: ProcessBuilder = _WorkChain.get_builder( - pseudo=pseudo_path("Al"), + pseudo=pseudo_path(), protocol="test", - wavefunction_cutoff=25, - charge_density_cutoff=100, + cutoffs=cutoffs, code=code_generator("pw"), curate_type=curate_type, clean_workdir=clean_workdir, diff --git a/tests/workflows/transferability/test_eos/test_builder_default_args_passing_None_SSSP_True_.yml b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_None_SSSP_True_.yml new file mode 100644 index 00000000..54e1de79 --- /dev/null +++ b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_None_SSSP_True_.yml @@ -0,0 +1,20 @@ +charge_density_cutoff: 1600 +clean_workdir: true +code: pw-docker@localhost +metadata: + call_link_label: transferability_eos + description: Run on protocol 'test' | configurations 'all' | with oxygen_pseudo + 'O.paw.pbe.z_6.ld1.psl.v0.1.upf' | base (ecutwfc, ecutrho) = (200, 1600) + label: Al.paw.pbe.z_3.ld1.psl.v0.1.upf +mpi_options: + max_wallclock_seconds: 1800 + resources: + num_machines: 1 + withmpi: false +oxygen_ecutrho: 560.0 +oxygen_ecutwfc: 70.0 +oxygen_pseudo: O +parallelization: {} +protocol: test +pseudo: Al +wavefunction_cutoff: 200 diff --git a/tests/workflows/measure/test_transferability/test_builder_default_args_passing_SSSP_True_.yml b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs0_SSSP_True_.yml similarity index 91% rename from tests/workflows/measure/test_transferability/test_builder_default_args_passing_SSSP_True_.yml rename to tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs0_SSSP_True_.yml index bfb4ef40..aeb08c24 100644 --- a/tests/workflows/measure/test_transferability/test_builder_default_args_passing_SSSP_True_.yml +++ b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs0_SSSP_True_.yml @@ -1,4 +1,4 @@ -charge_density_cutoff: 100.0 +charge_density_cutoff: 100 clean_workdir: true code: pw-docker@localhost metadata: @@ -17,4 +17,4 @@ oxygen_pseudo: O parallelization: {} protocol: test pseudo: Al -wavefunction_cutoff: 25.0 +wavefunction_cutoff: 25 diff --git a/tests/workflows/measure/test_transferability/test_builder_default_args_passing_NC_False_.yml b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs1_NC_False_.yml similarity index 91% rename from tests/workflows/measure/test_transferability/test_builder_default_args_passing_NC_False_.yml rename to tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs1_NC_False_.yml index 387eac80..1043c413 100644 --- a/tests/workflows/measure/test_transferability/test_builder_default_args_passing_NC_False_.yml +++ b/tests/workflows/transferability/test_eos/test_builder_default_args_passing_cutoffs1_NC_False_.yml @@ -1,4 +1,4 @@ -charge_density_cutoff: 100.0 +charge_density_cutoff: 100 clean_workdir: false code: pw-docker@localhost metadata: @@ -17,4 +17,4 @@ oxygen_pseudo: O parallelization: {} protocol: test pseudo: Al -wavefunction_cutoff: 25.0 +wavefunction_cutoff: 25 diff --git a/tests/workflows/measure/test_transferability/test_run_default_check_inner_eos_inputs.yml b/tests/workflows/transferability/test_eos/test_run_default_check_inner_eos_inputs.yml similarity index 100% rename from tests/workflows/measure/test_transferability/test_run_default_check_inner_eos_inputs.yml rename to tests/workflows/transferability/test_eos/test_run_default_check_inner_eos_inputs.yml diff --git a/tests/workflows/measure/test_report.py b/tests/workflows/transferability/test_report.py similarity index 67% rename from tests/workflows/measure/test_report.py rename to tests/workflows/transferability/test_report.py index 75a1af98..fe119015 100644 --- a/tests/workflows/measure/test_report.py +++ b/tests/workflows/transferability/test_report.py @@ -1,14 +1,14 @@ import pytest from pydantic import ValidationError -from aiida_sssp_workflow.workflows.measure.report import ( - TransferabilityReport, - BandStructureReport, +from aiida_sssp_workflow.workflows.transferability.report import ( + BandsReport, + EOSReport, ) def test_construct_transferibility_report_entry(generate_uuid): - """Test TransferabilityReport report model""" + """Test EOSReport report model""" report1 = { "uuid": generate_uuid("1"), "exit_status": 0, @@ -19,10 +19,10 @@ def test_construct_transferibility_report_entry(generate_uuid): "exit_status": 0, } - expected_report = TransferabilityReport.construct({"XO": report1, "SC": report2}) + expected_report = EOSReport.construct({"XO": report1, "SC": report2}) # regression test - got_report = TransferabilityReport.construct(**expected_report.model_dump()) + got_report = EOSReport.construct(**expected_report.model_dump()) assert got_report == expected_report @@ -39,7 +39,7 @@ def test_raise_when_configuration_not_valid(generate_uuid): } with pytest.raises(ValueError, match="should be one of"): - TransferabilityReport.construct({"XO": report1, "WRONG": report2}) + EOSReport.construct({"XO": report1, "WRONG": report2}) def test_construct_band_report_entry(generate_uuid): @@ -57,12 +57,12 @@ def test_construct_band_report_entry(generate_uuid): "exit_status": 0, } - expected_report = BandStructureReport.construct( + expected_report = BandsReport.construct( {"bands": bands, "band_structure": band_structure} ) # regression test - got_report = BandStructureReport.construct(expected_report.model_dump()) + got_report = BandsReport.construct(expected_report.model_dump()) assert got_report == expected_report @@ -81,7 +81,5 @@ def test_raise_when_key_of_band_report_not_valid(generate_uuid): "exit_status": 0, } - with pytest.raises( - ValidationError, match="1 validation error for BandStructureReport" - ): - BandStructureReport.construct({"bands": report1, "WRONG": report2}) + with pytest.raises(ValidationError, match="1 validation error for BandsReport"): + BandsReport.construct({"bands": report1, "WRONG": report2})