ase(1) [debian man page]

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)

IDLE(1) 						      General Commands Manual							   IDLE(1)

NAME

       IDLE - An Integrated DeveLopment Environment for Python

SYNTAX

       idle [ -dins ] [ -t title ] [ file ...]

       idle [ -dins ] [ -t title ] ( -c cmd | -r file ) [ arg ...]

       idle [ -dins ] [ -t title ] - [ arg ...]

DESCRIPTION

       This  manual page documents briefly the idle command.  This manual page was written for Debian because the original program does not have a
       manual page.  For more information, refer to IDLE's help menu.

       IDLE is an Integrated DeveLopment Environment for Python. IDLE is based on Tkinter, Python's bindings to the Tk widget  set.  Features  are
       100%  pure  Python, multi-windows with multiple undo and Python colorizing, a Python shell window subclass, a debugger. IDLE is cross-plat-
       form, i.e. it works on all platforms where Tk is installed.

OPTIONS

       -h     Print this help message and exit.

       -n     Run IDLE without a subprocess (see Help/IDLE Help for details).

       The following options will override the IDLE 'settings' configuration:

       -e     Open an edit window.

       -i     Open a shell window.

       The following options imply -i and will open a shell:

       -c cmd Run the command in a shell, or

       -r file
	      Run script from file.

       -d     Enable the debugger.

       -s     Run $IDLESTARTUP or $PYTHONSTARTUP before anything else.

       -t title
	      Set title of shell window.

       A default edit window will be bypassed when -c, -r, or - are used.

       [arg]* and [file]* are passed to the command (-c) or script (-r) in sys.argv[1:].

EXAMPLES

       idle   Open an edit window or shell depending on IDLE's configuration.

       idle foo.py foobar.py
	      Edit the files, also open a shell if configured to start with shell.

       idle -est "Baz" foo.py
	      Run $IDLESTARTUP or $PYTHONSTARTUP, edit foo.py, and open a shell window with the title "Baz".

       idle -c "import sys; print sys.argv" "foo"
	      Open a shell window and run the command, passing "-c" in sys.argv[0] and "foo" in sys.argv[1].

       idle -d -s -r foo.py "Hello World"
	      Open a shell window, run a startup script, enable the debugger, and run foo.py, passing "foo.py" in sys.argv[0] and "Hello World" in
	      sys.argv[1].

       echo "import sys; print sys.argv" | idle - "foobar"
	      Open a shell window, run the script piped in, passing '' in sys.argv[0] and "foobar" in sys.argv[1].

SEE ALSO

       python(1).

AUTHORS

       Various.

								 21 September 2004							   IDLE(1)