pychemia.code.vasp.task package¶

Submodules¶

pychemia.code.vasp.task.convergence module¶

class pychemia.code.vasp.task.convergence.Convergence(energy_tolerance)[source]¶

Bases: object

is_converge¶

class pychemia.code.vasp.task.convergence.ConvergenceCutOffEnergy(structure, workdir='.', kpoints=None, binary='vasp', energy_tolerance=0.001, increment_factor=0.2, initial_encut=1.3)[source]¶

Bases: pychemia.code.tasks.Task, pychemia.code.vasp.task.convergence.Convergence

best_encut¶

load(filename=None)[source]¶

plot(filedir=None, file_format='pdf')[source]¶

report(file_format='html')[source]¶

run(nparal=4)[source]¶

class pychemia.code.vasp.task.convergence.ConvergenceKPointGrid(structure, workdir='.', binary='vasp', energy_tolerance=0.001, recover=False, encut=1.3)[source]¶

Bases: pychemia.code.tasks.Task, pychemia.code.vasp.task.convergence.Convergence

best_kpoints¶

load(filename=None)[source]¶

plot(filedir=None, file_format='pdf')[source]¶

recover()[source]¶

report(file_format='html')[source]¶

run(nparal=4)[source]¶

pychemia.code.vasp.task.elastic module¶

class pychemia.code.vasp.task.elastic.ElasticModuli(structure, workdir='.', binary='vasp', encut=1.3, kpoints=None, kp_density=10000.0)[source]¶

Bases: pychemia.code.tasks.Task

get_elastic_moduli()[source]¶

get_mechanical_properties()[source]¶

Return the mechanical properties as a dictionary (Total Elastic Moduli)

:rtype : dict

load(filename=None)[source]¶

plot(filedir=None, file_format='pdf')[source]¶

report(file_format='html')[source]¶

run(nparal=4)[source]¶

pychemia.code.vasp.task.elastic.elastic_moduli(filename='OUTCAR')[source]¶

pychemia.code.vasp.task.elastic.mechanical_properties(elastic_moduli)[source]¶

pychemia.code.vasp.task.polarization module¶

class pychemia.code.vasp.task.polarization.Polarization(structure, workdir, potcar_filepath, external=None, maxfield=0, stepfield=0, binary='vasp')[source]¶

Bases: pychemia.code.tasks.Task

initialize(kpoints, cleandir=False)[source]¶

load()[source]¶

plot()[source]¶

postprocess()[source]¶

report()[source]¶

run(mode='local')[source]¶

save(filename=None)[source]¶

status()[source]¶

pychemia.code.vasp.task.relax module¶

class pychemia.code.vasp.task.relax.IonRelaxation(structure, workdir='.', target_forces=0.001, waiting=False, binary='vasp', encut=1.3, kp_grid=None, kp_density=10000.0, relax_cell=True, max_calls=10)[source]¶

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

cleaner()[source]¶

create_dirs(clean=False)[source]¶

first_run(nparal=4)[source]¶

get_final_geometry()[source]¶

get_forces_stress_energy()[source]¶

load(filename=None)[source]¶

plot(filedir=None, file_format='pdf')[source]¶

report(file_format='html')[source]¶

run(nparal=1)[source]¶

update()[source]¶

This routine determines how to proceed with the relaxation for one specific work directory

Returns:

pychemia.code.vasp.task.static module¶

class pychemia.code.vasp.task.static.StaticCalculation(structure, workdir='.', binary='vasp', encut=1.3, kpoints=None, kp_density=10000.0, extra_incar=None)[source]¶

Bases: pychemia.code.tasks.Task

load(filename=None)[source]¶

plot(figname='static_calculation.pdf')[source]¶

report(file_format='html')[source]¶

run(nparal=4)[source]¶

pychemia.code.vasp.task.stregth module¶

class pychemia.code.vasp.task.stregth.IdealStrength(structure, workdir='.', binary='vasp', ini_factor=1.0, fin_factor=1.2, delta_factor=0.01, kp=None, kp_density=10000.0, expansion=(1, 1, 1), encut=1.3, target_forces=0.001, output_file=None, energy_tol=0.001)[source]¶

Bases: pychemia.code.tasks.Task

cleaner()[source]¶

load(filename=None)[source]¶

plot(filedir=None, file_format='pdf')[source]¶

report(file_format='html')[source]¶

run(nparal=4)[source]¶