Command line tools¶
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
|ASE2ase||Translate old ASE-2 code to ASE-3 style|
|ase||First attempt to create a command that can do everything|
|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:
|ase-info||Write information about files|
|ase-build||Build simple molecule or bulk structure|
|ase-run||Run calculations with ASE’s calculators|
|ase-db||Put stuff into or query database|
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.