Removed from future

Makefile

@@ -7,4 +7,4 @@ clean:
 	rm -rf westpy.egg-info
 	rm -rf dist
 	rm -rf build
-	rm files.txt 
+	rm files.txt

westpy/__init__.py

-from __future__ import print_function
-
 from westpy.units import * 
 from westpy.utils import * 
 from westpy.atom import * 

westpy/atom.py

-from __future__ import print_function
-
 class Atom(object):
    """Class for representing a single atom.
 
@@ -28,4 +26,4 @@ class Atom(object):
       el = element(symbol)
       #
       self.symbol   = el.symbol 
-      self.position = np.array(position, float) * units
+      self.position = np.array(position, dtype="f8") * units

westpy/dataContainer.py

-from __future__ import print_function
-
 class DataContainer() : 
    #
    """Class for representing an in-memory data container.

westpy/electronicStructure.py

-from __future__ import print_function
-
 class ElectronicStructure() :
    """Class for representing an electronic structure calculation.
    

westpy/geometry.py

-from __future__ import print_function
 
 class Geometry(object) :
    """Class for representing a set of atoms in a periodic cell.
@@ -121,9 +120,9 @@ class Geometry(object) :
       """
       import numpy as np
       # 
-      self.cell["a1"] = np.array(a1, float) * units 
-      self.cell["a2"] = np.array(a2, float) * units 
-      self.cell["a3"] = np.array(a3, float) * units 
+      self.cell["a1"] = np.array(a1, dtype="f8") * units 
+      self.cell["a2"] = np.array(a2, dtype="f8") * units 
+      self.cell["a3"] = np.array(a3, dtype="f8") * units 
       self.cell["volume"] = np.dot(self.cell["a1"], np.cross(self.cell["a2"], self.cell["a3"]))
       self.cell["b1"] = 2.0 * np.pi * np.cross(self.cell["a2"], self.cell["a3"]) / self.cell["volume"]
       self.cell["b2"] = 2.0 * np.pi * np.cross(self.cell["a3"], self.cell["a1"]) / self.cell["volume"]
@@ -168,8 +167,7 @@ class Geometry(object) :
          return
       import numpy as np
       from westpy import Atom, Bohr
-      M = np.matrix([self.cell['a1'], self.cell['a2'], self.cell['a3']]).tolist()
-      self.atoms.append(Atom(symbol, tuple(np.array(frac_coord)@M), units=Bohr))
+      self.atoms.append(Atom(symbol, tuple(frac_coord[0]*self.cell['a1']+frac_coord[1]*self.cell['a2']+frac_coord[2]*self.cell['a3']), units=Bohr))
       self.isSet["atoms"] = True
 
 
@@ -364,7 +362,7 @@ class Geometry(object) :
          print(xyz)
       xyzview.setStyle({style: {}})
       #draw the box
-      a0 = np.array([0.0, 0.0, 0.0])
+      a0 = np.array([0.0, 0.0, 0.0],dtype="f8")
       from_ = [a0, a1 + a2, a1 + a3, a2 + a3]
       to_ = [[a1, a2, a3], [a1, a2, a1 + a2 + a3], [a1, a3, a1 + a2 + a3], [a2, a3, a1 + a2 + a3]]
       for frm, li_to in zip(from_, to_):
@@ -377,8 +375,3 @@ class Geometry(object) :
       xyzview.zoomTo()
       xyzview.show()
 
-
-
-
-
-

westpy/groundState.py

-from __future__ import print_function
 import requests
 import json
 from ast import literal_eval

westpy/session.py

-from __future__ import print_function
 
 class Session(object):
     """Class for setting up a session, connected to a remove server via rest APIs.

westpy/units.py

-from __future__ import print_function
 
 """Westpy uses Hartree atomic units."""
 

westpy/utils.py

-from __future__ import print_function
 
 """ Set of utilities."""