Add Si vasprun.xml test data

phonopy · Apr 29, 2024 · 3d12c06 · 3d12c06
1 parent 1a78ab9
commit 3d12c06
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diff --git a/test/Si-111-222-fd.tar.xz b/test/Si-111-222-fd.tar.xz
diff --git a/test/Si-111-222-rd.tar.xz b/test/Si-111-222-rd.tar.xz
diff --git a/test/conftest.py b/test/conftest.py
@@ -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