Properties WorkflowΒΆ
The CryPropertiesWorkChain can be used to compute multiple properties,
using an existing fort.9 file or by running an initial SCF CryMainCalculation.
!verdi plugin list aiida.workflows crystal17.properties
Inputs
check_remote: optional Bool If a RemoteData wf_folder is input, check it contains the wavefunction file ...
clean_workdir: optional Bool If `True`, work directories of all called calculation will be cleaned at th ...
doss: optional
ech3: optional
metadata: optional
scf: optional
test_run: optional Bool break off the workchain before submitting a calculation
wf_folder: optional FolderData, RemoteData, SinglefileData the folder containing the wavefunction fort.9 file
Outputs
doss: optional
ech3: optional
Exit codes
1: The process has failed with an unspecified error.
2: The process failed with legacy failure mode.
10: The process returned an invalid output.
11: The process did not register a required output.
200: Workchain ended before submitting calculation.
201: Neither a wf_folder nor scf calculation was supplied.
202: No property calculation inputs were supplied.
203: The supplied folder does contain the wavefunction file.
210: The scf calculation submission failed.
301: The scf calculation failed.
302: One or more property calculations failed.
from aiida import engine, load_profile, orm, plugins
from aiida.tools.visualization import Graph
from aiida_crystal17.common import recursive_round
from aiida_crystal17.data.basis_set import BasisSetData
from aiida_crystal17.data.input_params import CryInputParamsData
from aiida_crystal17.tests.utils import (
get_or_create_local_computer, get_or_create_code,
get_default_metadata)
from aiida_crystal17.tests import (
get_test_structure_and_symm, resource_context)
profile = load_profile()
profile.name
'test_crystal17'
wc_builder = plugins.WorkflowFactory('crystal17.properties').get_builder()
computer = get_or_create_local_computer('work_directory', 'localhost')
wc_builder.scf.code = get_or_create_code('crystal17.main',
computer, 'mock_crystal17')
structure, symmetry = get_test_structure_and_symm('MgO')
wc_builder.scf.structure = structure
wc_builder.scf.symmetry = symmetry
wc_builder.scf.parameters = CryInputParamsData(data={
'title': 'MgO Bulk',
'scf': {
'k_points': [8, 8],
'post_scf': ['PPAN']
},
})
with resource_context('basis_sets', 'sto3g') as path:
BasisSetData.upload_basisset_family(
path, "sto3g", "group of sto3g basis sets",
extension=".basis", stop_if_existing=False)
wc_builder.scf.basissets = BasisSetData.get_basissets_from_structure(
structure, "sto3g")
wc_builder.scf.metadata = get_default_metadata()
wc_builder.doss.code = get_or_create_code('crystal17.doss',
computer, 'mock_properties17')
wc_builder.doss.parameters = orm.Dict(dict={
'k_points': [18, 36],
'npoints': 100,
'band_minimum': -10,
'band_maximum': 10,
'band_units': 'eV'
})
wc_builder.doss.metadata = get_default_metadata()
wc_builder.ech3.code = get_or_create_code('crystal17.ech3',
computer, 'mock_properties17')
wc_builder.ech3.parameters = orm.Dict(dict={
'npoints': 20
})
wc_builder.ech3.metadata = get_default_metadata()
wc_builder.clean_workdir = True
outputs, wc_node = engine.run_get_node(wc_builder)
!verdi process report {wc_node.pk}
2019-09-24 17:02:37 [61 | REPORT]: [997|CryPropertiesWorkChain|check_wf_folder]: No 'wf_folder' supplied, running SCF Calculation...
2019-09-24 17:02:38 [62 | REPORT]: [997|CryPropertiesWorkChain|submit_scf_calculation]: launched SCF calculation: uuid: 80c1d604-504c-46e3-abe3-3cba696dd09d (pk: 998) (aiida.calculations:crystal17.main)
2019-09-24 17:02:52 [63 | REPORT]: [997|CryPropertiesWorkChain|check_scf_calculation]: uuid: 80c1d604-504c-46e3-abe3-3cba696dd09d (pk: 998) (aiida.calculations:crystal17.main) finished successfully
2019-09-24 17:02:52 [64 | REPORT]: [997|CryPropertiesWorkChain|submit_prop_calculations]: launched doss calculation uuid: fc38e33a-2786-4e2d-b154-ec03df427b1e (pk: 1002) (aiida.calculations:crystal17.doss)
2019-09-24 17:02:52 [65 | REPORT]: [997|CryPropertiesWorkChain|submit_prop_calculations]: launched ech3 calculation uuid: a7ec5251-c94d-47e2-9f79-7491c7d239ec (pk: 1003) (aiida.calculations:crystal17.ech3)
2019-09-24 17:03:03 [66 | REPORT]: [997|CryPropertiesWorkChain|check_prop_calculations]: calc_doss; uuid: fc38e33a-2786-4e2d-b154-ec03df427b1e (pk: 1002) (aiida.calculations:crystal17.doss) finished successfully
2019-09-24 17:03:03 [67 | REPORT]: [997|CryPropertiesWorkChain|check_prop_calculations]: calc_ech3; uuid: a7ec5251-c94d-47e2-9f79-7491c7d239ec (pk: 1003) (aiida.calculations:crystal17.ech3) finished successfully
2019-09-24 17:03:03 [68 | REPORT]: [997|CryPropertiesWorkChain|on_terminated]: cleaned remote folders of calculations: 1003 1002 998
!verdi process show {wc_node.pk}
Property Value
------------- ------------------------------------
type WorkChainNode
pk 997
uuid 00f27214-1aad-405e-bc73-0151bab4f873
label
description
ctime 2019-09-24 17:02:37.060297+00:00
mtime 2019-09-24 17:03:03.295586+00:00
process state Finished
exit status 0
computer [1] localhost
Inputs PK Type
-------------- ---- ------------------
doss
parameters 994 Dict
code 881 Code
ech3
parameters 995 Dict
code 971 Code
scf
parameters 993 CryInputParamsData
symmetry 992 SymmetryData
structure 990 StructureData
code 445 Code
basissets
O 44 BasisSetData
Mg 704 BasisSetData
clean_workdir 996 Bool
Outputs PK Type
----------------- ---- ------------
doss
remote_folder 1004 RemoteData
retrieved 1006 FolderData
results 1008 Dict
arrays 1009 ArrayData
ech3
remote_folder 1005 RemoteData
retrieved 1007 FolderData
results 1010 Dict
charge 1011 GaussianCube
Called PK Type
--------- ---- -----------
calc_ech3 1003 CalcJobNode
calc_doss 1002 CalcJobNode
calc_scf 998 CalcJobNode
Log messages
---------------------------------------------
There are 8 log messages for this calculation
Run 'verdi process report 997' to see them
graph = Graph(graph_attr={'size': "8,6!", "rankdir": "LR"})
graph.recurse_ancestors(
wc_node,
depth=1,
include_process_outputs=False,
annotate_links="both")
graph.recurse_descendants(
wc_node,
depth=None,
include_process_inputs=True,
annotate_links="both")
graph.graphviz
