#!/usr/bin/env python """\ Extract the geometry from a Quest output file in XYZ format Copyright (c) 2003 Richard P. Muller ([email protected]). All rights reserved. See the LICENSE file for licensing details. """ import sys from Pistol.SeqQuest import read_output, write_xyz # To Do: # Consider using Pistol.XYZ for the write function VERBOSE=1 for filename in sys.argv[1:]: if VERBOSE: print "Converting ",filename xyzname = filename.replace('out','xyz') results = read_output(filename) write_xyz(xyzname,results['geos'])
#!/usr/bin/env python """\ NAME qout_eplot.py - Display the energies from a Quest run USAGE qout_eplot.py <quest output file> Copyright (c) 2003 Richard P. Muller ([email protected]). All rights reserved. See the LICENSE file for licensing details. """ import sys from Pistol.SeqQuest import read_output from pylab import plot,title,xlabel,ylabel,show if len(sys.argv) < 2: print __doc__ sys.exit() results = read_output(sys.argv[1]) energies = results['energies'] plot(energies,'b-') title('Energies from Quest run') xlabel('Step') ylabel('Energy (Ry)') show()
