ag(1) [debian man page]
AG(1) User Commands AG(1) NAME
ag - manual page for ag 3.6.0 SYNOPSIS
ag [options] [file[, file2, ...]] DESCRIPTION
See the online manual (https://wiki.fysik.dtu.dk/ase/ase/gui.html) for more information. OPTIONS
--version show program's version number and exit -h, --help show this help message and exit -n NUMBER, --image-number=NUMBER Pick image(s) from trajectory. NUMBER can be a single number (use a negative number to count from the back) or a range: start:stop:step, where the ":step" part can be left out - default values are 0:nimages:1. -u I, --show-unit-cell=I 0: Don't show unit cell. 1: Show unit cell. 2: Show all of unit cell. -r REPEAT, --repeat=REPEAT Repeat unit cell. Use "-r 2" or "-r 2,3,1". -R ROTATIONS, --rotations=ROTATIONS Examples: "-R -90x", "-R 90z,-30x". -o FILE, --output=FILE Write configurations to FILE. -g EXPR, --graph=EXPR Plot x,y1,y2,... graph from configurations or write data to sdtout in terminal mode. Use the symbols: i, s, d, fmax, e, ekin, A, R, E and F. See https://wiki.fysik.dtu.dk/ase/ase/gui.html#plottingdata for more details. -t, --terminal Run in terminal window - no GUI. --aneb Read ANEB data. --interpolate=N Interpolate N images between 2 given images. -b, --bonds Draw bonds between atoms. -s FLOAT, --scale=FLOAT Scale covalent radii. ag 3.6.0 May 2012 AG(1)
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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)