Provided by: python-ase_3.9.1.4567-3_all 
NAME
ase-run - Run calculations with ASE's calculators
SYNOPSIS
ase-run calculator [options] [system, ...]
DESCRIPTION
Run calculation with one of ASE's calculators: abinit, aims, asap, castep, cp2k, dftb, eam, elk, emt,
exciting, fleur, gaussian, gpaw, gromacs, hotbit, jacapo, lammps, lammpslib, lj, mopac, morse, nwchem,
siesta, turbomole, vasp.
OPTIONS
-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.
--properties=PROPERTIES
Default value is "efsdMm" meaning calculate energy, forces, stress, dipole moment, total magnetic
moment and atomic magnetic moments.
-f MAXIMUM_FORCE, --maximum-force=MAXIMUM_FORCE
Relax internal coordinates.
--constrain-tags=T1,T2,...
Constrain atoms with tags T1, T2, ...
-s MAXIMUM_STRESS, --maximum-stress=MAXIMUM_STRESS
Relax unit-cell and internal coordinates.
-E EQUATION_OF_STATE, --equation-of-state=EQUATION_OF_STATE
Equation of state ...
--eos-type=EOS_TYPE
Selects the type of eos.
-i, --interactive-python-session
-c COLLECTION, --collection=COLLECTION
--modify=...
Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".
--after=AFTER
Perform operation after calculation. Example: --after="atoms.calc.write(...)"