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Add Si vasprun.xml test data

This commit is contained in:
Atsushi Togo 2024-04-29 22:38:27 +09:00
parent 1a78ab9ec3
commit 3d12c0688d
3 changed files with 74 additions and 0 deletions
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test/conftest.py
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@ -1,5 +1,6 @@
"""Pytest conftest.py."""
import tarfile
from pathlib import Path
import numpy as np
@ -508,3 +509,76 @@ def ph_si() -> Phonopy:
log_level=1,
produce_fc=True,
)
@pytest.fixture(scope="session")
def si_111_222_fd() -> tarfile.TarFile:
"""Return Si fc3 111 fc2 222 vasp inputs.
tar.getnames()
['Si-111-222-fd',
'Si-111-222-fd/vasprun-001.xml',
'Si-111-222-fd/vasprun-015.xml',
'Si-111-222-fd/vasprun-014.xml',
'Si-111-222-fd/vasprun-000.xml',
'Si-111-222-fd/vasprun-016.xml',
'Si-111-222-fd/vasprun-002.xml',
'Si-111-222-fd/vasprun-003.xml',
'Si-111-222-fd/vasprun-013.xml',
'Si-111-222-fd/vasprun-007.xml',
'Si-111-222-fd/vasprun-fc2-000.xml',
'Si-111-222-fd/vasprun-fc2-001.xml',
'Si-111-222-fd/vasprun-006.xml',
'Si-111-222-fd/vasprun-012.xml',
'Si-111-222-fd/vasprun-004.xml',
'Si-111-222-fd/vasprun-010.xml',
'Si-111-222-fd/vasprun-011.xml',
'Si-111-222-fd/vasprun-005.xml',
'Si-111-222-fd/phono3py_disp.yaml',
'Si-111-222-fd/vasprun-008.xml',
'Si-111-222-fd/vasprun-009.xml']
member = tar.getmember("Si-111-222-fd/phono3py_disp.yaml")
tar.extractfile(member) -> byte file object
"""
tar = tarfile.open(cwd / "Si-111-222-fd.tar.xz")
return tar
@pytest.fixture(scope="session")
def si_111_222_rd() -> tarfile.TarFile:
"""Return Si fc3 111 fc2 222 vasp inputs.
tar.getnames()
['Si-111-222-rd',
'Si-111-222-rd/vasprun-001.xml',
'Si-111-222-rd/vasprun-015.xml',
'Si-111-222-rd/vasprun-014.xml',
'Si-111-222-rd/vasprun-000.xml',
'Si-111-222-rd/vasprun-016.xml',
'Si-111-222-rd/vasprun-002.xml',
'Si-111-222-rd/vasprun-003.xml',
'Si-111-222-rd/vasprun-017.xml',
'Si-111-222-rd/vasprun-013.xml',
'Si-111-222-rd/vasprun-007.xml',
'Si-111-222-rd/vasprun-fc2-000.xml',
'Si-111-222-rd/vasprun-fc2-001.xml',
'Si-111-222-rd/vasprun-006.xml',
'Si-111-222-rd/vasprun-012.xml',
'Si-111-222-rd/vasprun-004.xml',
'Si-111-222-rd/vasprun-010.xml',
'Si-111-222-rd/vasprun-fc2-002.xml',
'Si-111-222-rd/vasprun-011.xml',
'Si-111-222-rd/vasprun-005.xml',
'Si-111-222-rd/phono3py_disp.yaml',
'Si-111-222-rd/vasprun-020.xml',
'Si-111-222-rd/vasprun-008.xml',
'Si-111-222-rd/vasprun-009.xml',
'Si-111-222-rd/vasprun-019.xml',
'Si-111-222-rd/vasprun-018.xml']
member = tar.getmember("Si-111-222-rd/phono3py_disp.yaml")
tar.extractfile(member) -> byte file object
"""
tar = tarfile.open(cwd / "Si-111-222-fd.tar.xz")
return tar