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Rename CutoffsFamily to CutoffsPseudoPotentialFamily #82

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May 3, 2021
Merged

Rename CutoffsFamily to CutoffsPseudoPotentialFamily #82

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4 changes: 2 additions & 2 deletions aiida_pseudo/groups/family/cutoffs.py
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Expand Up @@ -3,10 +3,10 @@
from ..mixins import RecommendedCutoffMixin
from .pseudo import PseudoPotentialFamily

__all__ = ('CutoffsFamily',)
__all__ = ('CutoffsPseudoPotentialFamily',)


class CutoffsFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
class CutoffsPseudoPotentialFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
"""Subclass of ``PseudoPotentialFamily`` designed to represent a family with recommended cutoffs.

This is mostly used for testing the functionality around the ``RecommendedCutoffMixin``.
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2 changes: 1 addition & 1 deletion setup.json
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Expand Up @@ -29,7 +29,7 @@
],
"aiida.groups": [
"pseudo.family = aiida_pseudo.groups.family.pseudo:PseudoPotentialFamily",
"pseudo.family.cutoffs = aiida_pseudo.groups.family.cutoffs:CutoffsFamily",
"pseudo.family.cutoffs = aiida_pseudo.groups.family.cutoffs:CutoffsPseudoPotentialFamily",
"pseudo.family.pseudo_dojo = aiida_pseudo.groups.family.pseudo_dojo:PseudoDojoFamily",
"pseudo.family.sssp = aiida_pseudo.groups.family.sssp:SsspFamily"
]
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8 changes: 4 additions & 4 deletions tests/cli/test_family.py
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Expand Up @@ -9,13 +9,13 @@
from aiida.orm import Group

from aiida_pseudo.cli.family import cmd_family_cutoffs_set, cmd_family_show
from aiida_pseudo.groups.family import PseudoPotentialFamily, CutoffsFamily
from aiida_pseudo.groups.family import PseudoPotentialFamily, CutoffsPseudoPotentialFamily


@pytest.mark.usefixtures('clear_db')
def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs_dict, tmp_path):
"""Test the `aiida-pseudo family cutoffs set` command."""
family = get_pseudo_family(cls=CutoffsFamily)
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
stringencies = ('low', 'normal', 'high')
cutoffs_dict = generate_cutoffs_dict(family, stringencies=stringencies)

Expand Down Expand Up @@ -51,7 +51,7 @@ def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs
@pytest.mark.usefixtures('clear_db')
def test_family_cutoffs_set_unit(run_cli_command, get_pseudo_family, generate_cutoffs, tmp_path):
"""Test the `aiida-pseudo family cutoffs set` command with the ``--unit`` flag."""
family = get_pseudo_family(cls=CutoffsFamily)
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
stringency = 'normal'
cutoffs = generate_cutoffs(family)

Expand Down Expand Up @@ -86,7 +86,7 @@ def test_family_show(clear_db, run_cli_command, get_pseudo_family):

def test_family_show_recommended_cutoffs(clear_db, run_cli_command, get_pseudo_family, generate_cutoffs_dict):
"""Test the `aiida-pseudo show` command for a family with recommended cutoffs."""
family = get_pseudo_family(cls=CutoffsFamily)
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
stringencies = ('normal', 'high')
cutoffs_dict = generate_cutoffs_dict(family, stringencies=stringencies)

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4 changes: 2 additions & 2 deletions tests/conftest.py
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Expand Up @@ -12,7 +12,7 @@
from aiida.plugins import DataFactory

from aiida_pseudo.data.pseudo import PseudoPotentialData
from aiida_pseudo.groups.family import PseudoPotentialFamily, CutoffsFamily
from aiida_pseudo.groups.family import PseudoPotentialFamily, CutoffsPseudoPotentialFamily

pytest_plugins = ['aiida.manage.tests.pytest_fixtures'] # pylint: disable=invalid-name

Expand Down Expand Up @@ -193,7 +193,7 @@ def _get_pseudo_family(

family = cls.create_from_folder(str(tmpdir), label, pseudo_type=pseudo_type)

if cutoffs_dict is not None and isinstance(family, CutoffsFamily):
if cutoffs_dict is not None and isinstance(family, CutoffsPseudoPotentialFamily):
default_stringency = default_stringency or list(cutoffs_dict.keys())[0]
for stringency, cutoff_values in cutoffs_dict.items():
family.set_cutoffs(cutoff_values, stringency, unit)
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74 changes: 37 additions & 37 deletions tests/groups/mixins/test_cutoffs.py
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Expand Up @@ -5,13 +5,13 @@

import pytest

from aiida_pseudo.groups.family import CutoffsFamily
from aiida_pseudo.groups.family import CutoffsPseudoPotentialFamily


@pytest.mark.usefixtures('clear_db')
def test_get_cutoffs_dict(get_pseudo_family, generate_cutoffs_dict):
"""Test the ``CutoffsFamily._get_cutoffs_dict`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily._get_cutoffs_dict`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
assert family._get_cutoffs_dict() == {} # pylint: disable=protected-access

for stringency, cutoffs in generate_cutoffs_dict(family).items():
Expand All @@ -21,35 +21,35 @@ def test_get_cutoffs_dict(get_pseudo_family, generate_cutoffs_dict):

@pytest.mark.usefixtures('clear_db')
def test_get_cutoffs_unit_dict(get_pseudo_family, generate_cutoffs_dict):
"""Test the ``CutoffsFamily._get_cutoffs_unit_dict`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily._get_cutoffs_unit_dict`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
assert family._get_cutoffs_unit_dict() == {} # pylint: disable=protected-access

default_units_dict = {}
for stringency, cutoffs in generate_cutoffs_dict(family).items():
family.set_cutoffs(cutoffs, stringency)
default_units_dict[stringency] = CutoffsFamily.DEFAULT_UNIT
default_units_dict[stringency] = CutoffsPseudoPotentialFamily.DEFAULT_UNIT

assert family._get_cutoffs_unit_dict() == default_units_dict # pylint: disable=protected-access


@pytest.mark.usefixtures('clear_db')
def test_validate_cutoffs_unit():
"""Test the ``CutoffsFamily.validate_cutoffs_unit`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.validate_cutoffs_unit`` method."""
with pytest.raises(TypeError):
CutoffsFamily.validate_cutoffs_unit(10)
CutoffsPseudoPotentialFamily.validate_cutoffs_unit(10)

with pytest.raises(ValueError, match=r'`invalid` is not a valid unit.'):
CutoffsFamily.validate_cutoffs_unit('invalid')
CutoffsPseudoPotentialFamily.validate_cutoffs_unit('invalid')

with pytest.raises(ValueError, match=r'`watt` is not a valid energy unit.'):
CutoffsFamily.validate_cutoffs_unit('watt')
CutoffsPseudoPotentialFamily.validate_cutoffs_unit('watt')


@pytest.mark.usefixtures('clear_db')
def test_validate_stringency(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.validate_stringency`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily.validate_stringency`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)

with pytest.raises(ValueError, match=r'stringency `.*` is not defined for this family.'):
family.validate_stringency('default')
Expand All @@ -66,8 +66,8 @@ def test_validate_stringency(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_get_default_stringency(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.get_default_stringency`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily.get_default_stringency`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)

with pytest.raises(ValueError, match='no default stringency has been defined.'):
family.get_default_stringency()
Expand All @@ -81,8 +81,8 @@ def test_get_default_stringency(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_set_default_stringency(get_pseudo_family, generate_cutoffs_dict):
"""Test the ``CutoffsFamily.set_default_stringency`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily.set_default_stringency`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
assert family.get_cutoff_stringencies() == ()

stringencies = ('low', 'normal')
Expand All @@ -100,8 +100,8 @@ def test_set_default_stringency(get_pseudo_family, generate_cutoffs_dict):

@pytest.mark.usefixtures('clear_db')
def test_get_cutoff_stringencies(get_pseudo_family, generate_cutoffs_dict):
"""Test the ``CutoffsFamily.get_cutoff_stringencies`` method."""
family = get_pseudo_family(cls=CutoffsFamily)
"""Test the ``CutoffsPseudoPotentialFamily.get_cutoff_stringencies`` method."""
family = get_pseudo_family(cls=CutoffsPseudoPotentialFamily)
assert family.get_cutoff_stringencies() == ()

stringencies = ('low', 'normal', 'high')
Expand All @@ -113,9 +113,9 @@ def test_get_cutoff_stringencies(get_pseudo_family, generate_cutoffs_dict):

@pytest.mark.usefixtures('clear_db')
def test_set_cutoffs(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.set_cutoffs`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.set_cutoffs`` method."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'

Expand Down Expand Up @@ -151,21 +151,21 @@ def test_set_cutoffs(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_set_cutoffs_unit_default(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.set_cutoffs`` sets a default unit if not specified."""
"""Test the ``CutoffsPseudoPotentialFamily.set_cutoffs`` sets a default unit if not specified."""
elements = ['Ar']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'

family.set_cutoffs(cutoffs, stringency)
assert family.get_cutoffs_unit() == CutoffsFamily.DEFAULT_UNIT
assert family.get_cutoffs_unit() == CutoffsPseudoPotentialFamily.DEFAULT_UNIT


@pytest.mark.usefixtures('clear_db')
def test_set_cutoffs_multiple_units(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.set_cutoffs`` correctly sets separate units for different stringencies."""
"""Test ``CutoffsPseudoPotentialFamily.set_cutoffs`` correctly sets separate units for different stringencies."""
elements = ['Ar']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)

cutoffs_unit_dict = {}
Expand All @@ -188,12 +188,12 @@ def test_set_cutoffs_multiple_units(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_set_cutoffs_auto_default(get_pseudo_family, generate_cutoffs):
"""Test that the ``CutoffsFamily.set_cutoffs`` method specifies the correct default stringency.
"""Test that the ``CutoffsPseudoPotentialFamily.set_cutoffs`` method specifies the correct default stringency.

If family only has one stringency specified, the `set_cutoffs` method automatically sets this as the default.
"""
elements = ['Ar']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'

Expand All @@ -204,9 +204,9 @@ def test_set_cutoffs_auto_default(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_get_cutoffs(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.get_cutoffs`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.get_cutoffs`` method."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'

Expand All @@ -228,9 +228,9 @@ def test_get_cutoffs(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_get_recommended_cutoffs(get_pseudo_family, generate_structure, generate_cutoffs):
"""Test the ``CutoffsFamily.get_recommended_cutoffs`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.get_recommended_cutoffs`` method."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'
family.set_cutoffs(cutoffs, stringency)
Expand Down Expand Up @@ -267,9 +267,9 @@ def test_get_recommended_cutoffs(get_pseudo_family, generate_structure, generate

@pytest.mark.usefixtures('clear_db')
def test_get_recommended_cutoffs_unit(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.get_recommended_cutoffs`` method with the ``unit`` argument."""
"""Test the ``CutoffsPseudoPotentialFamily.get_recommended_cutoffs`` method with the ``unit`` argument."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'
unit = 'Eh'
Expand All @@ -286,9 +286,9 @@ def test_get_recommended_cutoffs_unit(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_get_cutoffs_unit(get_pseudo_family, generate_cutoffs):
"""Test the ``CutoffsFamily.get_cutoffs_unit`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.get_cutoffs_unit`` method."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)
cutoffs = generate_cutoffs(family)
stringency = 'default'
family.set_cutoffs(cutoffs, stringency)
Expand All @@ -306,9 +306,9 @@ def test_get_cutoffs_unit(get_pseudo_family, generate_cutoffs):

@pytest.mark.usefixtures('clear_db')
def test_delete_cutoffs(get_pseudo_family, generate_cutoffs_dict):
"""Test the ``CutoffsFamily.delete_cutoffs`` method."""
"""Test the ``CutoffsPseudoPotentialFamily.delete_cutoffs`` method."""
elements = ['Ar', 'He']
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsFamily, elements=elements)
family = get_pseudo_family(label='SSSP/1.0/PBE/efficiency', cls=CutoffsPseudoPotentialFamily, elements=elements)

stringencies = ('low', 'normal', 'high')
for stringency, cutoffs in generate_cutoffs_dict(family, stringencies).items():
Expand Down