pychemia.code.abinit.task package

Submodules

pychemia.code.abinit.task.relax module

class pychemia.code.abinit.task.relax.IonRelaxation(structure, workdir='.', tolmxf=0.0001, tolrff=0.01, waiting=False, binary='abinit', ecut=50, kp_grid=None, kp_density=10000.0, relax_cell=True, max_calls=10)

Bases: pychemia.code.relaxator.Relaxator, pychemia.code.tasks.Task

get_final_geometry()

get_forces_stress_energy()

load(filename=None)

plot(filedir=None, file_format='pdf')

report(file_format='html')

run(nparal=1)

pychemia.code.abinit.task.static module

class pychemia.code.abinit.task.static.StaticCalculation(structure, workdir='.', binary='abinit', ecut=50, kpoints=None, kp_density=10000.0)

Bases: pychemia.code.tasks.Task

load(filename=None)

plot(figname='static_calculation.pdf')

report(file_format='html')

run(nparal=1)