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from __future__ import annotations
from typing import Any
import pytest
from pytest import approx
from pymatgen.io.jdftx.jelstep import JElStep, JElSteps
from .outputs_test_utils import (
ex_fillings_line1,
ex_fillings_line1_known,
ex_iter_line1,
ex_iter_line1_known,
ex_subspace_line1,
ex_subspace_line1_known,
)
from .outputs_test_utils import ex_jstep_known1 as ex_known1
from .outputs_test_utils import ex_jstep_known2 as ex_known2
from .outputs_test_utils import ex_jstep_lines1 as ex_lines1
from .outputs_test_utils import ex_jstep_lines2 as ex_lines2
def is_right_known(val: Any, ex_known_val: Any):
if isinstance(val, type(ex_known_val)):
result = ex_known_val == approx(val) if isinstance(val, float) else ex_known_val == val
else:
result = False
return result
@pytest.mark.parametrize(
(
"exfill_line",
"exfill_known",
"exiter_line",
"exiter_known",
"exsubspace_line",
"exsubspace_known",
"etype",
"eitertype",
),
[
(
ex_fillings_line1,
ex_fillings_line1_known,
ex_iter_line1,
ex_iter_line1_known,
ex_subspace_line1,
ex_subspace_line1_known,
"F",
"ElecMinimize",
)
],
)
def test_JElStep_known(
exfill_line: str,
exfill_known: dict[str, float],
exiter_line: str,
exiter_known: dict[str, float],
exsubspace_line: str,
exsubspace_known: dict[str, float],
etype: str,
eitertype,
):
ex_lines_collect = [exiter_line, exfill_line, exsubspace_line, ""] # Empty line added for coverage
jei = JElStep._from_lines_collect(ex_lines_collect, eitertype, etype)
str(jei)
ex_known = {}
for dictlike in [exfill_known, exiter_known, exsubspace_known]:
ex_known.update(dictlike)
for var in [
"mu",
"nelectrons",
"abs_magneticmoment",
"tot_magneticmoment",
"nstep",
"e",
"grad_k",
"alpha",
"linmin",
"t_s",
"subspacerotationadjust",
]:
val = getattr(jei, var)
assert is_right_known(val, ex_known[var])
@pytest.mark.parametrize(
("ex_lines", "ex_knowns", "etype", "eitertype"),
[
(
[ex_lines1, ex_lines2],
[ex_known1, ex_known2],
"F",
"ElecMinimize",
)
],
)
def test_JElSteps_known(
ex_lines: list[list[str]],
ex_knowns: list[dict],
etype: str,
eitertype,
):
text_slice = [line for exl in ex_lines for line in exl]
jeis = JElSteps._from_text_slice(text_slice, opt_type=eitertype, etype=etype)
for var in [
"mu",
"nelectrons",
"abs_magneticmoment",
"tot_magneticmoment",
"nstep",
"e",
"grad_k",
"alpha",
"linmin",
"t_s",
"subspacerotationadjust",
]:
val = getattr(jeis, var)
assert is_right_known(val, ex_knowns[-1][var])
for i in range(len(ex_lines)):
val2 = getattr(jeis[i], var)
assert is_right_known(val2, ex_knowns[i][var])
|
