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(...)"