Command line tools¶
This proposal tries to clean up the command line tools that we distribute with ASE.
Current status¶
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 |
Proposed set of command line tools¶
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 |
Comments¶
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.
Naming convention¶
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.