pychemia.code.fireball package

Submodules

pychemia.code.fireball.fireball module

class pychemia.code.fireball.fireball.FireBall(fdata_path=None)[source]

Bases: pychemia.code.codes.Codes

cluster_relaxation()[source]
finalize()[source]
static from_dict(dictionary)[source]
get_outputs()[source]
initialize(structure, workdir=None, kpoints=None, binary='fireball.x')[source]
run(use_mpi=False, omp_max_threads=0, mpi_num_procs=1)[source]
run_status()[source]
set_inputs(rms=0.1)[source]
to_dict
write_basis(filename='input.bas')[source]
write_input(filename='fireball.in')[source]
write_kpoints(filename)[source]
write_lattice(filename='input.lvs')[source]
pychemia.code.fireball.fireball.convert_value(value)[source]
pychemia.code.fireball.fireball.get_fdata_info(fdata_path='Fdata')[source]
pychemia.code.fireball.fireball.read_eigen(fpath='eigen.dat')[source]
pychemia.code.fireball.fireball.read_final_fireball_relax(fpath)[source]
pychemia.code.fireball.fireball.read_fireball_in(fpath='fireball.in')[source]
pychemia.code.fireball.fireball.read_fireball_stdout(filename)[source]
pychemia.code.fireball.fireball.read_geometry_bas(filename)[source]
pychemia.code.fireball.fireball.read_lvs(fpath='input.lvs')[source]
pychemia.code.fireball.fireball.read_param(fpath='param.dat')[source]
pychemia.code.fireball.fireball.write_geometry_bas(structure, filename)[source]