pychemia.code.dftb.task package¶

Submodules¶

pychemia.code.dftb.task.kpconv module¶

class pychemia.code.dftb.task.kpconv.KPointConvergence(structure, workdir='.', slater_path='.', waiting=False, energy_tolerance=0.001, output_file='results.json')[source]¶

Bases: object

run()[source]¶

save_json()[source]¶

pychemia.code.dftb.task.kpconv.kpoint_convergence()[source]¶

pychemia.code.dftb.task.relax module¶

class pychemia.code.dftb.task.relax.Relaxation(structure, relaxator_params=None, workdir='.', kpoints=None, target_forces=0.001, waiting=False, kp_density=10000, forced=True)[source]¶

Bases: pychemia.code.relaxator.Relaxator

get_final_geometry()[source]¶

get_forces_stress_energy()[source]¶

quality(score)[source]¶

run()[source]¶

set_params(params)[source]¶

pychemia.code.dftb.task.relax.symmetrize(structure)[source]¶

pychemia.code.dftb.task.static module¶

class pychemia.code.dftb.task.static.StaticCalculation(structure, workdir, slater_path, waiting=False, kpoints=None, output_file='results.json', max_scc_iterations=50)[source]¶

Bases: object

run()[source]¶

save_json()[source]¶