test failure for ase--3.2.0

[cole008@…]

I am running python 2.6.2, matplotlib-0.99, pygtk-2.0, and numpy-1.3.0 on a Mac-OSX 2GHz Intel Core 2 Duo with 4 GB 667 MHz DDR2 SDRAM. I am running Leopard (not Snow Leopard). I am not aware that pyatoms or scipy are required for the build but in any case these installed also. I have installed both the most recent version on ase-3.2.0 as well as the development branch with no problems whatsoever following the instructions given here: ​https://wiki.fysik.dtu.dk/ase/download.html. However, when I run the test I get the errors. Note these errors occur whether or not I include —no-display or not, even though it should work for me as I have display options (pygtk and matplotlib) installed. They are configured correctly, I tested against a python fitting program I have been working on before sending this ticket. The errors are as follows:

io.py (ScriptTestCase) ... ERROR

======================================================================
ERROR: io.py (ScriptTestCase)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/test/__init__.py", line 45, in testfile
    execfile(self.filename, {'display': self.display})
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/test/io.py", line 16, in <module>
    import matplotlib
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 709, in <module>
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 627, in rc_params
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 569, in matplotlib_fname
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 240, in wrapper
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 483, in _get_data_path_cached
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/matplotlib-0.99.0-py2.5-macosx-10.3-i386.egg/matplotlib/__init__.py", line 479, in _get_data_path
RuntimeError: Could not find the matplotlib data files

======================================================================

trajectory.py (ScriptTestCase) ... ERROR

======================================================================
ERROR: trajectory.py (ScriptTestCase)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/test/__init__.py", line 45, in testfile
    execfile(self.filename, {'display': self.display})
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/test/trajectory.py", line 11, in <module>
    traj = PickleTrajectory('1.traj', 'a')
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/io/trajectory.py", line 61, in __init__
    self.open(filename, mode)
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/io/trajectory.py", line 79, in open
    self.read_header()
  File "/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5/site-packages/ase/io/trajectory.py", line 103, in read_header
    raise IOError('This is not a trajectory file!')
IOError: This is not a trajectory file!

---

Any help would be greatly appreciated. If this has been reported already, sorry!

[Christian Boos]

WrongTrac, you were looking for ​https://trac.fysik.dtu.dk/projects/ase/wiki.

(btw, please tell them to modify their WikiStart page so that it has a bit of content specific to their project, thanks!)

[hugo.strand@…]

I got the same problem on Mac OSX Snow Leopard, problem due to opening trajectory file in append mode (setting file pointer to end of file) and then trying to read file header.

Solution: rewind file before reading header.

diff ~/ase/ase/io/trajectory.py ~/ase/ase/io/trajectory.bak 
79,80d78
<                 # Bug fix, rewind file before reading header.
<                 self.fd.seek(0)

[Remy Blank]

That's nice and all, but you're still on the WrongTrac…