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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:¶
- -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
- Use "-E 5,2.0" for 5 lattice constants ranging from -2.0 % to +2.0 %.
- --eos-type EOS_TYPE
- Selects the type of eos.
-i, --interactive
-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(...)"
July 2017 | ase-run 3.14.1 |