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from __future__ import annotations
import pytest
from numpy.testing import assert_allclose
from pytest import approx
from pymatgen.io.shengbte import Control
from pymatgen.util.testing import TEST_FILES_DIR, MatSciTest
f90nml = pytest.importorskip("f90nml")
TEST_DIR = f"{TEST_FILES_DIR}/io/shengbte"
class TestShengBTE(MatSciTest):
def setup_method(self):
self.filename = f"{TEST_DIR}/CONTROL-CSLD_Si"
self.test_dict = {
"nelements": 1,
"natoms": 2,
"ngrid": [25, 25, 25],
"norientations": 0,
"lfactor": 0.1,
"lattvec": [
[0.0, 2.734363999, 2.734363999],
[2.734363999, 0.0, 2.734363999],
[2.734363999, 2.734363999, 0.0],
],
"elements": "Si",
"types": [1, 1],
"positions": [[0.0, 0.0, 0.0], [0.25, 0.25, 0.25]],
"scell": [5, 5, 5],
"t": 500,
"scalebroad": 0.5,
"isotopes": False,
"onlyharmonic": False,
"nonanalytic": False,
"nanowires": False,
}
def test_from_file(self):
io = Control.from_file(self.filename)
assert io["nelements"] == 1
assert io["natoms"] == 2
assert tuple(io["ngrid"]) == (25, 25, 25)
assert io["norientations"] == 0
assert io["lfactor"] == approx(0.1)
assert_allclose(io["lattvec"][0], [0.0, 2.734363999, 2.734363999])
assert_allclose(io["lattvec"][1], [2.734363999, 0.0, 2.734363999])
assert_allclose(io["lattvec"][2], [2.734363999, 2.734363999, 0.0])
assert isinstance(io["elements"], list | str)
if isinstance(io["elements"], list):
all_strings = all(isinstance(item, str) for item in io["elements"])
assert all_strings
assert isinstance(io["types"], list | int)
if isinstance(io["types"], list):
all_ints = all(isinstance(item, int) for item in io["types"])
assert all_ints
assert_allclose(io["positions"], [[0.0, 0.0, 0.0], [0.25, 0.25, 0.25]])
assert tuple(io["scell"]) == (5, 5, 5)
assert io["t"] == 500
assert io["scalebroad"] == approx(0.5)
assert not io["isotopes"]
assert not io["onlyharmonic"]
assert not io["nonanalytic"]
assert not io["nanowires"]
io.to_file(filename=f"{self.tmp_path}/test_control")
with open(f"{self.tmp_path}/test_control", encoding="utf-8") as file:
test_str = file.read()
with open(f"{TEST_DIR}/CONTROL-CSLD_Si", encoding="utf-8") as reference_file:
reference_string = reference_file.read()
assert test_str == reference_string
def test_from_dict(self):
io = Control.from_dict(self.test_dict)
io.to_file(filename=f"{self.tmp_path}/test_control")
with open(f"{self.tmp_path}/test_control", encoding="utf-8") as file:
test_str = file.read()
with open(f"{TEST_DIR}/CONTROL-CSLD_Si", encoding="utf-8") as reference_file:
reference_string = reference_file.read()
assert test_str == reference_string
def test_as_from_dict(self):
# tests as dict and from dict methods
ctrl_from_file = Control.from_file(self.filename)
control_from_dict = Control.from_dict(ctrl_from_file.as_dict())
assert control_from_dict == ctrl_from_file
assert control_from_dict.to_json() == ctrl_from_file.to_json()
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