[ase-users] Python 3 and PickleTrajectory

[Peterson, Andrew]

This is a great idea. Thanks!

Andy

On Wed, Feb 25, 2015 at 1:32 AM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
wrote:

> Hi!
>
> As some of you may have noticed, ASE-trunk now works with both Python 2
> and 3!  More specifically Python 2.6, 2.7 and 3.4.
>
> It's not that we all need to start using Python 3 right now, but some day
> (in two years maybe) we'll have to.  When I say that it works, I mean our
> test-suite passes and our Buildbots will check this for every new change
> made to the code.  Some things that are currently not tested may not work:
>
> * ase-gui won't work (interface to GTK completely changed for Python 3)
> * Many calculator interfaces need to be fixed
> * Reading of PickleTrajectory files will not work if they contain certain
> types of constraints
>
> The first two can be fixed some day, but I feel we need to worry about the
> PickleTrajectory files now.
>
> * Writing/reading constrints is very fragile - the slightest rearrangement
> of constraints.py will break things
> * Reading constraints from Python 3 will most likely not work
> * Reading a PickleTrajectory from an untrusted or unauthenticated source
> is a security problem
>
> Yesterday, I added a new trajectory writer/reader that doesn't have any of
> those problems - it doesn't use pickle :-)  I propose that we make the new
> trajectory the default in ASE now so that we can move away from pickle
> files for long term storage.
>
> What do you think?
>
> Jens Jørgen
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-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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