integrated task into qecalc
renamed Config into Setting. Eliminated Task. Reworked Converger and QECalc

git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@289 4efde5e4-ebd3-4001-8375-eeb568285340
ECutConverger is consistent with QECalc
added DOS, partDOS, load, etc to qephon.py
made geometry property more general
now launchers will through exception on QE crash...


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git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@330 4efde5e4-ebd3-4001-8375-eeb568285340


git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@331 4efde5e4-ebd3-4001-8375-eeb568285340
added cleanOutDir to launcher

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git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@338 4efde5e4-ebd3-4001-8375-eeb568285340
Worked on plotting phonon dispersions and QHA

git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@343 4efde5e4-ebd3-4001-8375-eeb568285340
Worked on plotting gamma dispersions, therm. properties

git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@347 4efde5e4-ebd3-4001-8375-eeb568285340
convergence in 'total energy',  'geometry' or 'single phonon' calculations
can be studied  with respect to the following variables:
                'nbnd'         : 'system',
                'degauss'      : 'system',
                'ecutwfc'      : 'system',
                'ecutrho'      : 'system',
                'conv_thr'     : 'electrons',
                'etot_conv_thr': 'control',
                'forc_conv_thr': 'control',
                'path_thr'     : 'ions',
                'kpoints'      : 'k_points'
how to use:
from converger import Converger

opt = Converger('config.ini','total energy', tolerance = 0.1)

ecut = opt.converge(what = 'ecutwfc', startValue = 18, step = 4)
ecutrho = opt.converge('ecutrho', ecut*4, 16)
opt.converge('kpoints',[12,12,12],[2,2,2])

git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@348 4efde5e4-ebd3-4001-8375-eeb568285340


git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@349 4efde5e4-ebd3-4001-8375-eeb568285340
worked on QHA (dosRelauncher)

git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@350 4efde5e4-ebd3-4001-8375-eeb568285340
added volufit.py, voluphon.py - fit everything needed for volume expansion; worked on some bugs

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git-svn-id: svn://danse.us/AbInitio/espresso/qecalc@352 4efde5e4-ebd3-4001-8375-eeb568285340
first draft of free energy minimization

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