modify tests for OSZICAR

vasp-dev · Apr 19, 2024 · abbd3b3 · abbd3b3
1 parent 403c852
commit abbd3b3
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/tests/calculation/test_oszicar.py b/tests/calculation/test_oszicar.py
@@ -22,7 +22,7 @@ def OSZICAR(raw_data):
     oszicar.ref.ncg = convergence_data[:, 4]
     oszicar.ref.rms = convergence_data[:, 5]
     oszicar.ref.rmsc = convergence_data[:, 6]
-    oszicar.ref.EDIFF = raw_oszicar.EDIFF
+    oszicar.ref.is_elmin_converged = raw_oszicar.is_elmin_converged == [0.0]
     string_rep = "N\t\tE\t\tdE\t\tdeps\t\tncg\trms\t\trms(c)\n"
     format_rep = "{0:g}\t{1:0.12E}\t{2:0.6E}\t{3:0.6E}\t{4:g}\t{5:0.3E}\t{6:0.3E}\n"
     for idx in range(len(convergence_data)):
@@ -59,5 +59,5 @@ def test_print(OSZICAR, format_):
 
 def test_is_converged(OSZICAR, Assert):
     actual = OSZICAR.is_converged()
-    expected = OSZICAR.ref.dE[-1] < OSZICAR.ref.EDIFF
+    expected = OSZICAR.ref.is_elmin_converged
     assert actual == expected
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -663,8 +663,12 @@ def _example_OSZICAR():
     )
     convergence_data = raw.VaspData(convergence_data)
     label = raw.VaspData([b"N", b"E", b"dE", b"deps", b"ncg", b"rms", b"rms(c)"])
-    ediff = 0.5
-    return raw.OSZICAR(convergence_data=convergence_data, label=label, EDIFF=ediff)
+    is_elmin_converged = [0.0]
+    return raw.OSZICAR(
+        convergence_data=convergence_data,
+        label=label,
+        is_elmin_converged=is_elmin_converged,
+    )
 
 
 def _Sr2TiO4_CONTCAR():