testase(1) [debian man page]

TESTASE.PY(1)							   User Commands						     TESTASE.PY(1)

NAME

       testase.py - manual page for testase.py 3.6.0

SYNOPSIS

       testase.py [OPTION]

DESCRIPTION

       Run  ASE  test  suite.	***WARNING***:	This will leave a large number of files in current working directory, so be sure to do it in a new
       directory!

OPTIONS

       -h, --help
	      show this help message and exit

       --no-display
	      do not open graphical windows

testase.py 3.6.0						     May 2012							     TESTASE.PY(1)

ASE(1)								   User Commands							    ASE(1)

NAME

       ase - manual page for ase 3.6.0

SYNOPSIS

       ase [options] system(s)

DESCRIPTION

       Run EMT calculation.

OPTIONS

       -h, --help
	      show this help message and exit

	      General:

       -t TAG, --tag=TAG
	      String tag added to filenames.

       -M M1,M2,..., --magnetic-moment=M1,M2,...
	      Magnetic moment(s).  Use "-M 1" or "-M 2.3,-2.3".

       -G, --gui
	      Pop up ASE's GUI.

       -s, --write-summary
	      Write summary.

       --slice=start:stop:step
	      Select subset of calculations using Python slice syntax.	Use "::2" to do every second calculation and "-5:" to do the last five.

       -w FILENAME, --write-to-file=FILENAME
	      Write configuration to file.

       -i, --interactive-python-session
	      Run  calculation	inside	interactive  Python  session.	A possible $PYTHONSTARTUP script will be imported and the "atoms" variable
	      refers to the Atoms object.

       -l, --use-lock-files
	      Skip calculations where the json lock-file or result file already exists.

       --contains=ELEMENT
	      Run only systems containing specific element.

       --modify=...
	      Modify system with Python statement.  Example: "system.positions[-1,2]+=0.1". Warning: no spaces allowed!

       --clean
	      Remove unfinished tasks from json file.

	      Optimize:

       -R FMAX, --relax=FMAX
	      Relax internal coordinates using L-BFGS algorithm.

       --constrain-tags=T1,T2,...
	      Constrain atoms with tags T1, T2, ...

	      Molecule:

       -v VACUUM, --vacuum=VACUUM
	      Amount of vacuum to add around isolated systems (in Angstrom).

       --unit-cell=UNIT_CELL
	      Unit cell.  Examples: "10.0" or "9,10,11" (in Angstrom).

       --bond-length=BOND_LENGTH
	      Bond length of dimer in Angstrom.

       -F N,x, --fit=N,x
	      Find optimal bondlength and vibration frequency using N points and displacements from -x % to +x %.

       --atomize
	      Calculate Atomization energies.

	      Calculator:

       -k K1,K2,K3, --monkhorst-pack=K1,K2,K3
	      Monkhorst-Pack sampling of BZ.  Example: "4,4,4": 4x4x4 k-points, "4,4,4g": same set of k-points shifted to include the Gamma point.

       --k-point-density=K_POINT_DENSITY
	      Density of k-points in Angstrom.

       -p key=value,..., --parameters=key=value,...
	      Comma-separated key=value pairs of calculator specific parameters.

ase 3.6.0							     May 2012								    ASE(1)