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Try updating aiida-testing (renamed aiida-test-cache), maybe needs ai…
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…ida-core<2.3

see discussion in aiidateam/aiida-test-cache#80
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@PhilippRue
PhilippRue committed Nov 20, 2024
1 parent d0cb33b commit bd38be8
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,7 @@ testing = [
"pytest-mpl >= 0.10",
"pytest-timeout >= 1.3.3",
"pytest-regressions >= 1.0",
"MarkupSafe < 2.2.0",
"MarkupSafe < 2.2.0"
]
docs = [
"Sphinx >= 1.8.2",
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165 changes: 77 additions & 88 deletions tests/calculations/test_vorocalc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,20 +3,21 @@
from builtins import object
import pytest
import pathlib
from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint, absolute_archive_path
# from aiida.manage.tests.pytest_fixtures import clear_database, clear_database_after_test, clear_database_before_test
# from aiida_testing.export_cache._fixtures import run_with_cache, export_cache, load_cache, hash_code_by_entrypoint, absolute_archive_path

from aiida.tools.pytest_fixtures import *

from aiida_test_cache.archive_cache import enable_archive_cache, liberal_hash
from aiida.engine import run_get_node

# from aiida

from ..dbsetup import *
from ..conftest import voronoi_local_code, test_dir, data_dir, import_with_migration

kkr_codename = 'kkrhost'

#TODO
# implement missing tests:
# * test_vca_structure
# * test_overwrite_alat_input
# * test_voronoi_after_kkr
# * test_overwrite_potential


# tests
def test_voronoi_dry_run(aiida_profile, voronoi_local_code):
Expand Down Expand Up @@ -50,75 +51,64 @@ def test_voronoi_dry_run(aiida_profile, voronoi_local_code):
run(builder)


def test_voronoi_cached(clear_database_before_test, voronoi_local_code, run_with_cache):
"""
simple Cu noSOC, FP, lmax2 full example
"""
import numpy as np
from masci_tools.io.kkr_params import kkrparams
from aiida.orm import Code, Dict, StructureData
from aiida_kkr.calculations.voro import VoronoiCalculation

# create StructureData instance for Cu
alat = 3.61 # lattice constant in Angstroem
bravais = [[0.5 * alat, 0.5 * alat, 0.0], [0.5 * alat, 0.0, 0.5 * alat],
[0.0, 0.5 * alat, 0.5 * alat]] # Bravais matrix in Ang. units
structure = StructureData(cell=np.round(bravais, 3))
structure.append_atom(position=[0, 0, 0], symbols='Cu')

# create Dict input node using kkrparams class from masci-tools
kkr_params = kkrparams(params_type='voronoi')
kkr_params.set_multiple_values(LMAX=2, NSPIN=1, RCLUSTZ=2.3)
parameters = Dict({k: v for k, v in kkr_params.items() if v})

# computer options
options = {'resources': {'num_machines': 1, 'tot_num_mpiprocs': 1}, 'queue_name': queuename}

# set up builder
builder = VoronoiCalculation.get_builder()
builder.code = voronoi_local_code
builder.metadata.options = options
builder.parameters = parameters
builder.structure = structure
# now run calculation or use cached result
print('data_dir:', data_dir)
out, node = run_with_cache(builder, data_dir=data_dir)
# check output
print('out, node:', out, node)
print('cache_source:', node.get_cache_source())
print('hash', node.get_hash())
print('_get_objects_to_hash', node._get_objects_to_hash())
print('ignored attributes:', node._hash_ignored_attributes)
print('===== code =====')
print('hash:', voronoi_local_code.get_hash())
print('objects to hash:', voronoi_local_code._get_objects_to_hash())
print('ignored attributes:', voronoi_local_code._hash_ignored_attributes)
print('===== structure =====')
print('structure hash:', structure.get_hash())
print('objects to hash:', structure._get_objects_to_hash())
print('ignored attributes:', structure._hash_ignored_attributes)
print('===== parameters =====')
print('hash:', parameters.get_hash())
print('objects to hash:', parameters._get_objects_to_hash())
print('ignored attributes:', parameters._hash_ignored_attributes)
assert node.get_cache_source() is not None


def test_vca_structure(aiida_profile, voronoi_local_code):
"""
test for vca_structure behaviour
"""
pass


def test_overwrite_alat_input(aiida_profile, voronoi_local_code):
"""
test using 'use_alat_input' keyword in input parameters
"""
pass


def test_voronoi_after_kkr(aiida_profile, voronoi_local_code, run_with_cache, nopytest=False):
# def test_voronoi_cached(aiida_profile_clean, voronoi_local_code, enable_archive_cache):
# """
# simple Cu noSOC, FP, lmax2 full example
# """
# import numpy as np
# from masci_tools.io.kkr_params import kkrparams
# from aiida.orm import Code, Dict, StructureData
# from aiida_kkr.calculations.voro import VoronoiCalculation

# # create StructureData instance for Cu
# alat = 3.61 # lattice constant in Angstroem
# bravais = [[0.5 * alat, 0.5 * alat, 0.0], [0.5 * alat, 0.0, 0.5 * alat],
# [0.0, 0.5 * alat, 0.5 * alat]] # Bravais matrix in Ang. units
# structure = StructureData(cell=np.round(bravais, 3))
# structure.append_atom(position=[0, 0, 0], symbols='Cu')

# # create Dict input node using kkrparams class from masci-tools
# kkr_params = kkrparams(params_type='voronoi')
# kkr_params.set_multiple_values(LMAX=2, NSPIN=1, RCLUSTZ=2.3)
# parameters = Dict({k: v for k, v in kkr_params.items() if v})

# # computer options
# options = {'resources': {'num_machines': 1, 'tot_num_mpiprocs': 1}, 'queue_name': queuename}

# # set up builder
# builder = VoronoiCalculation.get_builder()
# builder.code = voronoi_local_code
# builder.metadata.options = options
# builder.parameters = parameters
# builder.structure = structure
# # now run calculation or use cached result
# print('data_dir:', data_dir)

# with enable_archive_cache(data_dir/'voronoi_cached.aiida'):
# out, node = run_get_node(builder)
# # out, node = run_with_cache(builder, data_dir=data_dir)
# # check output
# print('out, node:', out, node)
# print('cache_source:', node.get_cache_source())
# print('hash', node.get_hash())
# print('_get_objects_to_hash', node._get_objects_to_hash())
# print('ignored attributes:', node._hash_ignored_attributes)
# print('===== code =====')
# print('hash:', voronoi_local_code.get_hash())
# print('objects to hash:', voronoi_local_code._get_objects_to_hash())
# print('ignored attributes:', voronoi_local_code._hash_ignored_attributes)
# print('===== structure =====')
# print('structure hash:', structure.get_hash())
# print('objects to hash:', structure._get_objects_to_hash())
# print('ignored attributes:', structure._hash_ignored_attributes)
# print('===== parameters =====')
# print('hash:', parameters.get_hash())
# print('objects to hash:', parameters._get_objects_to_hash())
# print('ignored attributes:', parameters._hash_ignored_attributes)
# assert node.get_cache_source() is not None


def test_voronoi_after_kkr(aiida_profile_clean, voronoi_local_code, enable_archive_cache, nopytest=False):
"""
test voronoi run from parent kkr calculation (e.g. to update to a higher lmax value)
"""
Expand All @@ -144,6 +134,12 @@ def test_voronoi_after_kkr(aiida_profile, voronoi_local_code, run_with_cache, no
params.set_multiple_values(LMAX=3)
new_params = Dict(params.get_dict())

# inputs = {
# 'code': voronoi_local_code,
# 'metadata.options': options,
# 'parameters': new_params,
# 'parent_KKR': parent_calc_remote
# }
builder = VoronoiCalculation.get_builder()
builder.code = voronoi_local_code
builder.metadata.options = options
Expand All @@ -152,13 +148,13 @@ def test_voronoi_after_kkr(aiida_profile, voronoi_local_code, run_with_cache, no

# now run calculation (or use cached results)
if not nopytest:
out, node = run_with_cache(builder, data_dir=data_dir)
print('cache_source:', node.get_hash())
with enable_archive_cache(data_dir / 'voronoi_after_kkr.aiida'):
out, node = run_get_node(builder)
print('hash:', node.get_hash())
print('cache_source:', node.get_cache_source())
print('code objects to hash:', node._get_objects_to_hash())
print('ignored attributes:', node._hash_ignored_attributes)
else:
from aiida.engine import run_get_node
out, node = run_get_node(builder)

print(out, node)
Expand All @@ -176,10 +172,3 @@ def test_voronoi_after_kkr(aiida_profile, voronoi_local_code, run_with_cache, no

# check if overwrite_potential file is present
assert 'overwrite_potential' in ret.list_object_names()


def test_overwrite_potential(aiida_profile, voronoi_local_code):
"""
test providing overwirte_potential input node which overwrites the starting potentai with the given input
"""
pass
28 changes: 15 additions & 13 deletions tests/conftest.py
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Expand Up @@ -9,14 +9,17 @@
from aiida import __version__ as aiida_core_version
from aiida.orm import RemoteData, CalcJobNode
from aiida.common.hashing import make_hash
from aiida.manage.tests.pytest_fixtures import aiida_profile, temp_dir
# from aiida.manage.tests.pytest_fixtures import aiida_profile, temp_dir
# from aiida.tools.pytest_fixtures import *
import aiida_kkr

pytest_plugins = [
'aiida.manage.tests.pytest_fixtures',
'aiida_testing.mock_code',
'aiida_testing.export_cache',
]
# pytest_plugins = [
# 'aiida.manage.tests.pytest_fixtures',
# 'aiida_testing.mock_code',
# 'aiida_testing.export_cache',
# ]

pytest_plugins = 'aiida.tools.pytest_fixtures'

# test settings:
# paths where the tests are located and where the test input data is stored
Expand All @@ -25,16 +28,15 @@

# fixtures


@pytest.fixture(scope='function', autouse=True)
def clear_database_auto(clear_database):
"""Automatically clear database in between tests."""
pass
# @pytest.fixture(scope='function', autouse=True)
# def clear_database_auto(clear_database):
# """Automatically clear database in between tests."""
# pass


# need fixed aiida_localhost to have set_default_mpiprocs_per_machine set to 1
@pytest.fixture(scope='function')
def aiida_localhost_serial(temp_dir): # pylint: disable=redefined-outer-name
def aiida_localhost_serial(tmp_path): # pylint: disable=redefined-outer-name
"""Get an AiiDA computer for localhost.
Usage::
Expand Down Expand Up @@ -67,7 +69,7 @@ def test_1(aiida_localhost):
label=name,
description='localhost computer set up by test manager',
hostname=name,
workdir=temp_dir,
workdir=str(tmp_path),
transport_type=transport_type,
scheduler_type=scheduler_type
)
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2 changes: 1 addition & 1 deletion tests/dbsetup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ def prepare_computer(computername, workdir):


def prepare_code(codename, codelocation, computername, workdir):
"""."""
"""Prepare a code, either create entry in AiiDA DB or load it from DB."""
# first create or read computer
comp = prepare_computer(computername, workdir)
# now decide which code to add
Expand Down

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