Add missing test file

globus-labs · Dec 8, 2023 · 1e87301 · 1e87301
1 parent 750cf10
commit 1e87301
Showing 1 changed file with 25 additions and 0 deletions.
diff --git a/tests/files/radical.extxyz b/tests/files/radical.extxyz
@@ -0,0 +1,25 @@
+23
+Properties=species:S:1:pos:R:3:initial_charges:R:1:initial_magmoms:R:1 pbc="F F F"
+O        3.56356500      -0.07343200      -1.07159000       0.00000000       0.00000000
+O        3.57679100      -0.44393800       0.31148900       0.00000000       0.00000000
+H        4.25355100      -0.66175000      -1.41284500       0.00000000       0.00000000
+C        2.33027900      -1.04915100       0.61786500       0.00000000       0.00000000
+C        1.19457800      -0.06270300       0.86604200       0.00000000       0.00000000
+H        2.54506700      -1.60574800       1.53750300       0.00000000       0.00000000
+H        2.07254300      -1.76832800      -0.17062400       0.00000000       0.00000000
+C        0.73494600       0.71800200      -0.36651000       0.00000000       1.00000000
+H        0.35756100      -0.64317700       1.27935800       0.00000000       0.00000000
+H        1.50826400       0.63649700       1.65188900       0.00000000       0.00000000
+C       -0.40279800       1.70583400      -0.07793800       0.00000000       0.00000000
+H        1.58274100       1.27536500      -0.77438800       0.00000000       0.00000000
+H        0.43693700       0.01221400      -1.15417000       0.00000000       0.00000000
+C       -1.68053800       1.09443900       0.51146600       0.00000000       0.00000000
+H       -0.04114500       2.47361300       0.61718700       0.00000000       0.00000000
+H       -0.65605400       2.23037400      -1.00833000       0.00000000       0.00000000
+C       -2.26128500       0.00470900      -0.36908400       0.00000000       0.00000000
+H       -1.48935300       0.68462400       1.50980400       0.00000000       0.00000000
+H       -2.43284200       1.88156000       0.63553800       0.00000000       0.00000000
+O       -3.52623500      -0.39685500       0.21032900       0.00000000       0.00000000
+H       -2.45907600       0.35673900      -1.38706500       0.00000000       0.00000000
+H       -1.62992800      -0.88699900      -0.41783500       0.00000000       0.00000000
+O       -4.05654100      -1.39224500      -0.44986000       0.00000000       0.00000000