This is the command ase-run3 that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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(...)"
Use ase-run3 online using onworks.net services
