.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.47.4.
.TH ASE-RUN "1" "July 2017" "ase-run 3.14.1" "User Commands"
.SH NAME
ase-run \- Run calculations with ASE's calculators
.SH DESCRIPTION
Please use "ase run" instead of "ase\-run"
usage: ase run [\-h] [\-t TAG] [\-p key=value,...] [\-d DATABASE] [\-S]
.IP
[\-\-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 ...]]
.PP
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.
.SS "positional arguments:"
.IP
calculator
names
.SS "optional arguments:"
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.TP
\fB\-t\fR TAG, \fB\-\-tag\fR TAG
String tag added to filenames.
.TP
\fB\-p\fR key=value,..., \fB\-\-parameters\fR key=value,...
Comma\-separated key=value pairs of calculator specific
parameters.
.TP
\fB\-d\fR DATABASE, \fB\-\-database\fR 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
.TP
\fB\-S\fR, \fB\-\-skip\fR
Skip calculations already done.
.TP
\fB\-\-properties\fR PROPERTIES
Default value is "efsdMm" meaning calculate energy,
forces, stress, dipole moment, total magnetic moment
and atomic magnetic moments.
.TP
\fB\-f\fR MAXIMUM_FORCE, \fB\-\-maximum\-force\fR MAXIMUM_FORCE
Relax internal coordinates.
.TP
\fB\-\-constrain\-tags\fR T1,T2,...
Constrain atoms with tags T1, T2, ...
.TP
\fB\-s\fR MAXIMUM_STRESS, \fB\-\-maximum\-stress\fR MAXIMUM_STRESS
Relax unit\-cell and internal coordinates.
.TP
\fB\-E\fR EQUATION_OF_STATE, \fB\-\-equation\-of\-state\fR EQUATION_OF_STATE
Use "\-E 5,2.0" for 5 lattice constants ranging from
\fB\-2\fR.0 % to +2.0 %.
.TP
\fB\-\-eos\-type\fR EOS_TYPE
Selects the type of eos.
.HP
\fB\-i\fR, \fB\-\-interactive\fR
.HP
\fB\-c\fR COLLECTION, \fB\-\-collection\fR COLLECTION
.TP
\fB\-\-modify\fR ...
Modify atoms with Python statement. Example:
\fB\-\-modify=\fR"atoms.positions[\-1,2]+=0.1".
.TP
\fB\-\-after\fR AFTER
Perform operation after calculation. Example:
\fB\-\-after=\fR"atoms.calc.write(...)"