xtcfile, use allclose correctly

this damned thing wants to be to precise. just having an atol should be enough.
MDAnalysis · Oct 29, 2015 · 1a98b6d · 1a98b6d
1 parent ee9f617
commit 1a98b6d
Show file tree

Hide file tree

Showing 2 changed files with 65 additions and 67 deletions.
diff --git a/package/MDAnalysis/lib/formats/xtc.c b/package/MDAnalysis/lib/formats/xtc.c
diff --git a/package/MDAnalysis/lib/formats/xtc.pyx b/package/MDAnalysis/lib/formats/xtc.pyx
@@ -270,7 +270,7 @@ cdef class XTCFile:
                 raise ValueError('Previous frames contained {} atoms. You '
                                  'are trying to write {} atoms.'.format(
                                      self.n_atoms, xyz.shape[1]))
-            if not np.allclose(self.box, box):
+            if not np.allclose(self.box, box, rtol=0, atol=8):
                 raise ValueError('Previous frames contained {} box. You '
                                  'are trying to write {} box.'.format(
                                      self.box, box))