IMLCV.base.rounds#

Module Contents#

Classes#

TrajectoryInformation

RoundInformation

Rounds

Helper class that provides a standard way to create an ABC using
class IMLCV.base.rounds.TrajectoryInformation[source]#
ti: IMLCV.base.MdEngine.TrajectoryInfo[source]#
round: int[source]#
num: int[source]#
folder: pathlib.Path[source]#
name_bias: str | None[source]#
valid: bool = True[source]#
get_bias() → IMLCV.base.bias.Bias[source]#
class IMLCV.base.rounds.RoundInformation[source]#
round: int[source]#
valid: bool[source]#
num: int[source]#
num_vals: jax.Array[source]#
tic: IMLCV.base.MdEngine.StaticTrajectoryInfo[source]#
folder: pathlib.Path[source]#
name_bias: str | None[source]#
name_md: str | None[source]#
get_bias() → IMLCV.base.bias.Bias[source]#
get_engine() → IMLCV.base.MdEngine.MDEngine[source]#
class IMLCV.base.rounds.Rounds(folder: str | Path = 'output', copy=True, new_folder=True)[source]#

Bases: abc.ABC

Helper class that provides a standard way to create an ABC using inheritance.

property h5file_name[source]#
property h5filelock_name[source]#
property T[source]#
property P[source]#
property round[source]#
_make_file()[source]#
full_path(name: str | Path) → str[source]#
rel_path(name: str | Path)[source]#
path(r=None, i=None) → pathlib.Path[source]#
static load(folder: str | Path, copy=False)[source]#
write_xyz(r: int | None = None, num: int = 1, repeat=None)[source]#
recover()[source]#
add_md(i, d: IMLCV.base.MdEngine.TrajectoryInfo, attrs=None, bias: str | None = None, r=None)[source]#
add_round(stic: IMLCV.base.MdEngine.StaticTrajectoryInfo, r=None, attr=None)[source]#
add_round_from_md(md: IMLCV.base.MdEngine.MDEngine)[source]#
iter(start=None, stop=None, num=3, ignore_invalid=False) → collections.abc.Iterable[tuple[RoundInformation, TrajectoryInformation]][source]#
iter_ase_atoms(r: int | None = None, num: int = 3)[source]#
get_trajectory_information(r: int, i: int) → TrajectoryInformation[source]#
round_information(r: int | None = None) → RoundInformation[source]#
_set_attr(name, value, r=None, i=None)[source]#
_get_attr(name, r=None, i=None)[source]#
n(r=None)[source]#
invalidate_data(r=None, i=None)[source]#
is_valid(r=None, i=None)[source]#
get_collective_variable() → IMLCV.base.CV.CollectiveVariable[source]#
get_bias(r=None, i=None) → IMLCV.base.bias.Bias[source]#
get_engine(r=None) → IMLCV.base.MdEngine.MDEngine[source]#
run(bias, steps)[source]#
run_par(biases: collections.abc.Iterable[IMLCV.base.bias.Bias], steps, plot=True, KEY=42, sp0: SystemParams | None = None)[source]#