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

NAME

ase-run - Run calculations with ASE's calculators

DESCRIPTION

Please use "ase run" instead of "ase-run" usage: ase run [-h] [-t TAG] [-p key=value,...] [-d DATABASE] [-S]

[--properties PROPERTIES] [-f MAXIMUM_FORCE] [--constrain-tags T1,T2,...] [-s MAXIMUM_STRESS] [-E EQUATION_OF_STATE] [--eos-type EOS_TYPE] [-i] [-c COLLECTION] [--modify ...] [--after AFTER] calculator [names [names ...]]

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

positional arguments:

calculator names

optional arguments:

show this help message and exit
String tag added to filenames.
Comma-separated key=value pairs of calculator specific parameters.
Use a filename with a ".db" extension for a sqlite3 database or a ".json" extension for a simple json database. Default is no database
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

-c COLLECTION, --collection COLLECTION

Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".
Perform operation after calculation. Example: --after="atoms.calc.write(...)"
July 2017 ase-run 3.14.1