ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

CHAPTER
THIRTEEN
PORTING OLD ASE-2 CODE TO
VERSION 3
The old Numeric-Python based ASE-2 can coexist with the new numpy-based ASE-3, because the two packages
have different names: ASE and ase respectively. Here is an example of combining both:
from ASE.Trajectories.NetCDFTrajectory import NetCDFTrajectory
traj = NetCDFTrajectory(’a.nc’)
loa = traj.GetListOfAtoms(-1)
# Convert to new style Atoms object:
from ase import *
a = Atoms(loa)
The new ASE can actually read old NetCDF trajectory files, so this would be simpler:
from ase import *
a = read(’a.nc’)
Note: Reading old NetCDF files in the new ASE, works even without having the libnetcdf and
Scientific.IO.NetCDF libraries installed.
13.1 The ASE2ase tool
Use the ASE2ase tool (source code tools/ASE2ase) to convert old scripts:
$ ASE2ase oldscript.py
$ diff -u oldscript.py.bak oldscript.py
Check that the differences look OK. The conversion tool isn’t clever enough to get everything right, so you will
have to do some conversion manually also. If you have any problems doing this, then you should not hesitate to
contact the campos-devel mailing list (see Mailing Lists) and ask for help.
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