Initial version

2022-04-20 14:08:38 +02:00
commit 68b8e1a305
48 changed files with 5133 additions and 0 deletions
--- a/test/test_pbc.py
+++ b/test/test_pbc.py
@ -0,0 +1,14 @@
+from pytest import approx
+
+from mdevaluate import pbc
+import numpy as np
+
+
+def test_pbc_diff():
+    x = np.random.rand(10, 3)
+    y = np.random.rand(10, 3)
+    box = np.ones((3,))
+
+    assert (pbc.pbc_diff(x, x, box) == approx(0))
+    dxy = (pbc.pbc_diff(x, y, box)**2).sum(axis=1)**0.5
+    assert (dxy <= 0.75**0.5).all()