update

tools/ase/ase-translate.py

@@ -0,0 +1,18 @@
+from math import pi
+import numpy as np
+from ase import Atoms
+from ase.io import read, write
+from ase.optimize import BFGS
+from ase.vibrations import Vibrations
+#from deepmd.calculator import DP
+from ase.build import molecule
+from ase.constraints import FixInternals
+
+atoms = read('input.vasp')
+for i in atoms:
+    for n in range(3):
+        i.position[n] = i.position[n] + 5
+atoms.wrap()
+
+write('POSCAR', atoms, vasp5=True)
+

tools/ase/clip-a-pov.py

@@ -0,0 +1,24 @@
+import os
+import numpy as np
+from pgroup.ase.io import POV
+from ase.build import fcc111
+
+atoms = fcc111('Pt', (3, 2, 2), vacuum=10.)
+atoms[11].symbol = 'Au'
+
+# Repeat, rotate and translate to desired position.
+atoms = atoms.repeat((6, 8, 1))
+atoms.rotate('z', np.pi, rotate_cell=True)
+atoms.translate(-atoms[190].position)
+
+# Do the ray-trace.
+pov = POV(atoms,
+          cameralocation=(0., -15., 10.),
+          area_light=[(2., -25., 20.), 'White', 1.7, 1.7, 3, 3],
+          tex='vmd',
+          clipplane='y, -0.00',
+          pixelwidth=640,
+          look_at=(0., 0., 2.),
+          )
+
+pov.write('cut-alloy.png')