Partial cleanup of tests

tests/io/jdftx/inputs_test_utils.py

@@ -0,0 +1,59 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure
+from pymatgen.util.testing import TEST_FILES_DIR
+
+from .shared_test_utils import assert_same_value
+
+
+def assert_idential_jif(jif1: JDFTXInfile | dict, jif2: JDFTXInfile | dict):
+    djif1 = jif1.as_dict() if isinstance(jif1, JDFTXInfile) else jif1
+    djif2 = jif2.as_dict() if isinstance(jif2, JDFTXInfile) else jif2
+    assert_same_value(djif1, djif2)
+
+
+def assert_equiv_jdftxstructure(struc1: JDFTXStructure, struc2: JDFTXStructure) -> None:
+    """Check if two JDFTXStructure objects are equivalent.
+
+    Check if two JDFTXStructure objects are equivalent.
+
+    Parameters:
+    ----------
+    struc1: JDFTXStructure
+        The first JDFTXStructure object.
+    struc2: JDFTXStructure
+        The second JDFTXStructure object.
+    """
+    d1 = struc1.as_dict()
+    d2 = struc2.as_dict()
+    assert_idential_jif(d1, d2)
+
+
+ex_in_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "test_jdftx_in_files"
+
+ex_infile1_fname = ex_in_files_dir / "CO.in"
+ex_infile1_knowns = {
+    "dump-name": "$VAR",
+    "initial-state": "$VAR",
+    "elec-ex-corr": "gga",
+    "van-der-waals": "D3",
+    "elec-cutoff": {"Ecut": 20.0, "EcutRho": 100.0},
+    "elec-n-bands": 15,
+    "kpoint-folding": {"n0": 1, "n1": 1, "n2": 1},
+    "spintype": "z-spin",
+    "core-overlap-check": "none",
+    "converge-empty-states": True,
+    "latt-move-scale": {"s0": 0.0, "s1": 0.0, "s2": 0.0},
+    "symmetries": "none",
+    "fluid": {"type": "LinearPCM"},
+    "pcm-variant": "CANDLE",
+    "fluid-solvent": [{"name": "H2O"}],
+    "fluid-cation": {"name": "Na+", "concentration": 0.5},
+    "fluid-anion": {"name": "F-", "concentration": 0.5},
+    "initial-magnetic-moments": "C 1 O 1",
+}
+
+ex_infile2_fname = ex_in_files_dir / "example_sp.in"
+ex_infile3_fname = ex_in_files_dir / "ct_slab_001.in"

tests/io/jdftx/shared_test_utils.py

@@ -0,0 +1,28 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+
+from pymatgen.util.testing import TEST_FILES_DIR
+
+dump_files_dir = Path(TEST_FILES_DIR) / "io" / "jdftx" / "tmp"
+
+
+def assert_same_value(testval, knownval):
+    if type(testval) not in [tuple, list]:
+        assert isinstance(testval, type(knownval))
+        if isinstance(testval, float):
+            assert testval == pytest.approx(knownval)
+        elif isinstance(testval, dict):
+            for k in knownval:
+                assert k in testval
+                assert_same_value(testval[k], knownval[k])
+        elif testval is None:
+            assert knownval is None
+        else:
+            assert testval == knownval
+    else:
+        assert len(testval) == len(knownval)
+        for i in range(len(testval)):
+            assert_same_value(testval[i], knownval[i])