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"""Test Conversion between calculator formats."""
import pathlib
import sys
import tempfile
import pytest
from phonopy.interface.calculator import calculator_info, convert_crystal_structure
from phonopy.scripts.phonopy_calc_convert import run
cwd = pathlib.Path(__file__).parent
require_extra_info = ["wien2k", "cp2k", "fleur"]
def test_conversion_turbomole():
"""Conversion test for Turbomole."""
poscar_file = cwd / ".." / "POSCAR_NaCl"
with tempfile.TemporaryDirectory() as td:
convert_crystal_structure(poscar_file, "vasp", td, "turbomole")
@pytest.mark.parametrize("calc", require_extra_info)
def test_conversion_require_extra_info(calc):
"""Calcs that can use extra info are below."""
poscar_file = cwd / ".." / "POSCAR_NaCl"
with tempfile.TemporaryDirectory() as td:
name = str(pathlib.Path(td) / f"crystal_structure_{calc}")
with pytest.raises(RuntimeError):
# These calcs need additional info to write their input files
convert_crystal_structure(poscar_file, "vasp", name, calc)
def test_conversion_expected_warnings():
"""Calcs that can use extra info are below."""
poscar_file = cwd / ".." / "POSCAR_NaCl"
expected_warnings = ["qe", "abacus", "crystal", "fleur", "wien2k"]
calcs = calculator_info.keys()
for calc in calcs:
if calc in require_extra_info:
continue
with tempfile.TemporaryDirectory() as td:
name = str(pathlib.Path(td) / f"crystal_structure_{calc}")
if calc in expected_warnings:
with pytest.warns(UserWarning):
convert_crystal_structure(poscar_file, "vasp", name, calc)
else:
convert_crystal_structure(poscar_file, "vasp", name, calc)
def simulate_calc_convert_script(
input_file, output_file, calc_in, calc_out, addinfo=None
):
"""Simulate running the phonopy_calc_convert script with given arguments."""
# Convert PosixPath objects to strings
input_file = str(input_file)
output_file = str(output_file)
# Build the argument list
args = [
"phonopy_calc_convert.py", # Script name
"-i",
input_file, # Input file
"-o",
output_file, # Output file
"--calcin",
calc_in, # Input calculator
"--calcout",
calc_out, # Output calculator
]
# Add additional info if provided
if addinfo:
args.extend(["--additional-info"] + [str(info) for info in addinfo])
# Backup the original sys.argv
original_argv = sys.argv
try:
# Replace sys.argv with the simulated arguments
sys.argv = args
# Call the script's run function
run()
finally:
# Restore the original sys.argv
sys.argv = original_argv
def test_calc_convert():
"""
Test parsing of additional info kwarg.
Converts to/from vasp for calculators that accept
additional info into phonopy-calc-convert script.
"""
# Simulate command-line arguments
extra_inps = {
"qe": [
"Na",
"Na.pbe-spn-kjpaw_psl.0.2.UPF",
"Cl",
"Cl.pbe-n-kjpaw_psl.0.1.UPF",
],
"wien2k": ["781 781 781", "1e-05 5e-05 5e-05", "2.5 2.28 2.28"],
"elk": ["alternate_si_file.in"],
"crystal": [14, 14],
"fleur": [13.1, "Title \n other stuff"],
"abacus": ["Al", "Al.PD04.PBE.UPF"],
}
extra_files = {
"qe": cwd / "NaCl-pwscf.in",
"wien2k": cwd / "BaGa2.struct",
"elk": cwd / "elk.in",
"crystal": cwd / "Si-CRYSTAL.o",
"fleur": cwd / "fleur_inpgen",
"abacus": cwd / "STRU.in",
}
for calc in extra_inps.keys():
with tempfile.TemporaryDirectory() as temp_dir:
vasp_tmp = pathlib.Path(temp_dir) / "vasp_tmp_file"
simulate_calc_convert_script(extra_files[calc], vasp_tmp, calc, "vasp")
with tempfile.TemporaryDirectory() as temp2:
name = pathlib.Path(temp2) / (calc + "_tmp_file")
simulate_calc_convert_script(
vasp_tmp, name, "vasp", calc, addinfo=extra_inps[calc]
)
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