Adding Blender rendering

examples/.gitignore

@@ -1,3 +1,5 @@
 *.npy
 *.jpg
 *.ply
+*.png
+*.txt

examples/blender_render.py

@@ -0,0 +1,26 @@
+from pyqint import Molecule, PyQInt, FosterBoys, GeometryOptimization, HF
+from pyqint import BlenderRender
+import pyqint
+import numpy as np
+import matplotlib.pyplot as plt
+import os
+
+#
+# Plot the isosurfaces for the CO molecule
+#
+
+print(pyqint.__version__)
+outpath = os.path.dirname(__file__)
+
+def main():   
+    mol = Molecule('CO')
+    mol.add_atom('C', 0, 0, -1.08232106)
+    mol.add_atom('O', 0, 0, 1.08232106)
+    res = HF().rhf(mol, 'sto3g')
+    resfb = FosterBoys(res).run()
+
+    br = BlenderRender()
+    br.render_molecular_orbitals(res['mol'], res['cgfs'], resfb['orbc'], outpath)
+
+if __name__ == '__main__':
+    main()

examples/foster_boys.py

@@ -40,6 +40,8 @@ def optimize_co():
 
     res = GeometryOptimization().run(mol, 'sto3g')
 
+    print(res['data']['nuclei'])
+
     return res['data']
 
 def build_contourplot(cgfs, coeff, sz=2, npts=50, plane='xy'):

meta.yaml

@@ -1,6 +1,6 @@
 package:
   name: "pyqint"
-  version: "0.13.1.0"
+  version: "0.14.0.0"
 
 source:
   path: .

pyqint/_version.py

@@ -1,2 +1,2 @@
-__version__ = "0.13.1.0"
+__version__ = "0.14.0.0"
 

pyqint/blender/blender_render_molecule.py

@@ -121,10 +121,13 @@ def set_environment(settings):
     Specify canvas size, remove default objects, reset positions of
     camera and light, define film and set background
     """
+    print('Set render engine to: CYCLES')
     bpy.context.scene.render.engine = 'CYCLES'
+    print('Set rendering device to GPU')
     bpy.context.scene.cycles.device = 'GPU'
     bpy.context.scene.render.resolution_x = settings['resolution']
     bpy.context.scene.render.resolution_y = settings['resolution']
+    print('Setting resolution to: ', settings['resolution'])
     bpy.context.scene.cycles.samples = 1024
     bpy.context.scene.cycles.tile_size = 2048