Merge pull request #30 from kyleabeauchamp/py3

Fixes to init.py

devtools/conda-recipe/meta.yaml

@@ -28,6 +28,7 @@ requirements:
     - nose
     - setuptools
     - jinja2
+    - six
 
 
 test:

openmmtools/__init__.py

@@ -6,10 +6,8 @@
 """
 
 # Define global version.
-import version
+from openmmtools import version
 __version__ = version.version
 
 # Import modules.
-import testsystems
-import integrators
-
+from openmmtools import testsystems, integrators

openmmtools/sobol.py

@@ -7,6 +7,7 @@
 """
 
 import math
+from six.moves import xrange
 from numpy import *
 
 def i4_bit_hi1 ( n ):
@@ -330,10 +331,10 @@ def i4_sobol ( dim_num, seed ):
 #	Check parameters.
 #
 		if ( dim_num < 1 or dim_max < dim_num ):
-			print 'I4_SOBOL - Fatal error!' 
-			print '	The spatial dimension DIM_NUM should satisfy:' 
-			print '		1 <= DIM_NUM <= %d'%dim_max
-			print '	But this input value is DIM_NUM = %d'%dim_num
+			print('I4_SOBOL - Fatal error!')
+			print('	The spatial dimension DIM_NUM should satisfy:')
+			print('		1 <= DIM_NUM <= %d'%dim_max)
+			print('	But this input value is DIM_NUM = %d'%dim_num)
 			return
 
 		dim_num_save = dim_num
@@ -427,10 +428,10 @@ def i4_sobol ( dim_num, seed ):
 #	Check that the user is not calling too many times!
 #
 	if ( maxcol < l ):
-		print 'I4_SOBOL - Fatal error!'
-		print '	Too many calls!'
-		print '	MAXCOL = %d\n'%maxcol
-		print '	L =			%d\n'%l
+		print('I4_SOBOL - Fatal error!')
+		print('	Too many calls!')
+		print('	MAXCOL = %d\n'%maxcol)
+		print('	L =			%d\n'%l)
 		return
 #
 #	Calculate the new components of QUASI.
@@ -504,8 +505,8 @@ def i4_uniform ( a, b, seed ):
 #    Output, integer SEED, the updated seed.
 #
 	if ( seed == 0 ):
-		print 'I4_UNIFORM - Fatal error!' 
-		print '	Input SEED = 0!'
+		print('I4_UNIFORM - Fatal error!')
+		print('	Input SEED = 0!')
 
 	seed = math.floor ( seed )
 	a = round ( a )

openmmtools/testsystems.py

@@ -458,7 +458,7 @@ class HarmonicOscillator(TestSystem):
 
     Get a list of the available analytically-computed properties.
 
-    >>> print ho.analytical_properties
+    >>> print(ho.analytical_properties)
     ['potential_expectation', 'potential_standard_deviation']
 
     Compute the potential expectation and standard deviation