This proposal tries to clean up the command line tools that we distribute with ASE.
ASE currently has 7 command line tools that we install in /usr/bin:
command | description |
---|---|
ag | ASE’s GUI |
ASE2ase | Translate old ASE-2 code to ASE-3 style |
testase | Run tests |
ase | First attempt to create a command that can do everything |
asec | Second attempt |
foldtrajectory | Wrap atoms outside simulation box to inside box |
trajectoryinfo | Write information about trajectory file |
In the future things will look like this:
command | description |
---|---|
ase-gui | ASE’s GUI |
ase-info | Write information about files |
ase-test | Run tests |
ase-build | Build simple molecule or bulk structure |
ase-run | Run calculations with ASE’s calculators |
ase-db | Put stuff into or query database |
ag:
Renamed to ase-gui.
ASE2ase:
Removed — no longer needed.
testase:
Renamed to ase-test. Alternative:
python setup.py test
ase and asec:
Replaced by new commands ase-build and ase-run. The old ase command is hopefully not used a lot since we propose to get rid of it.
foldtrajectory:
Too specialized to deserve its own command. Use:
python -m ase.md.foldtrajectoryinstead.
trajectoryinfo:
Replaced by new more general command ase-info that can pull out information from anything that ASE can read.
Any suggestions for better names or are the proposed ones OK? The good thing about using ase-something for all is that it is consistent and if you know one command, you will maybe discover the other ones when you do tab-completion.