Scroll to navigation

ASE-RUN(1) User Commands ASE-RUN(1)


ase-run - Run calculations with ASE's calculators


ase-run calculator [options] [system, ...]


Run calculation with one of ASE's calculators: abinit, aims, asap, castep, cp2k, demon, dftb, eam, elk, emt, exciting, fleur, gaussian, gpaw, gromacs, hotbit, jacapo, lammps, lammpslib, lj, mopac, morse, nwchem, octopus, onetep, siesta, tip3p, turbomole, vasp.


-h, --help
show this help message and exit
-t TAG, --tag=TAG
String tag added to filenames.
-p key=value,..., --parameters=key=value,...
Comma-separated key=value pairs of calculator specific parameters.
-d DATABASE, --database=DATABASE
Use a filename with a ".db" extension for a sqlite3 database or a ".json" extension for a simple json database. Default is no database
-S, --skip
Skip calculations already done.
Default value is "efsdMm" meaning calculate energy, forces, stress, dipole moment, total magnetic moment and atomic magnetic moments.
Relax internal coordinates.
Constrain atoms with tags T1, T2, ...
Relax unit-cell and internal coordinates.
Use "-E 5,2.0" for 5 lattice constants ranging from -2.0% to +2.0%.
Selects the type of eos.

-i, --interactive-python-session


Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".
Perform operation after calculation. Example: --after="atoms.calc.write(...)"
October 2016 ase-run 3.12.0