oqp.utils.file_utils

Helper utilities for file manipulation

Functions

try_basis(basis[, path, fallback])
try_data_file(name)
what_is_time()
how_long(start, end)
dump_log(mol[, title, section, info, must_print])
dump_data(mol, data[, title, fpath])
write_xyz(atoms, coord, info)
write_grad(atoms, grad)
write_config(config)

Module Contents

try_basis(basis, path=None, fallback='6-31g')

try various basis file locations and return the matching one

try_data_file(name)

Resolve a data file shipped under share/basis_sets (installed) or the
source basis_sets/ tree (development).

what_is_time()

how_long(start, end)

dump_log(mol, title=None, section=None, info=None, must_print=False)

dump_data(mol, data, title=None, fpath='.')

write_xyz(atoms, coord, info)

write_grad(atoms, grad)

write_config(config)