clean up things

hema-ted · Jul 13, 2017 · 67d860f · 67d860f
1 parent 461f682
commit 67d860f
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Showing 7 changed files with 15 additions and 193 deletions.
diff --git a/.gitignore b/.gitignore
@@ -0,0 +1,4 @@
+*.pyc
+/dist/
+/*.egg-info
+.idea
diff --git a/hspin/__init__.py b/hspin/__init__.py
@@ -1,2 +1,2 @@
 __code__ = "hpsi"
-__version__ = "0.0.0"
+__version__ = "0.0.0"
diff --git a/hspin/common/cell.py b/hspin/common/cell.py
@@ -1,6 +1,5 @@
 import numpy as np
 from ase import Atoms
-
 from .units import *
 
 class Cell:

diff --git a/hspin/common/ft.py b/hspin/common/ft.py
@@ -1,8 +1,12 @@
-_USE_PYFFTW = False
-if _USE_PYFFTW:
+from mpi4py import MPI
+try:
     from pyfftw.interfaces.numpy_fft import fftn, ifftn
-else:
+    if MPI.COMM_WORLD.Get_rank() == 0:
+        print "Using PyFFTW..."
+except ImportError:
     from numpy.fft import fftn, ifftn
+    if MPI.COMM_WORLD.Get_rank() == 0:
+        print "Using numpy.fft..."
 
 from numpy.fft import fftshift, ifftshift
 

diff --git a/hspin/zfs/_main.py b/hspin/zfs/_main.py
diff --git a/hspin/zfs/readinput.py b/hspin/zfs/readinput.py
diff --git a/setup.py b/setup.py
@@ -8,4 +8,7 @@
     description = "",
     packages=["hspin"],
     classifiers=[],
+    install_requires=[
+        'scipy', 'ase', 'mpi4py',
+    ]
 )