diff --git a/docs/source/conf.py b/docs/source/conf.py index e9e75198..66adda73 100755 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -198,18 +198,27 @@ nitpicky = True nitpick_ignore = [ ("py:class", "Logger"), + ("py:class", "float64"), ("py:class", "numpy.float64"), + ("py:class", "NDArray"), + ("py:class", "ndarray"), ("py:class", "typer.models.Context"), ("py:class", "ellipsis"), ("py:class", "janus_core.helpers.stats.T"), + ("py:class", "PhonopyAtoms"), ("py:class", "phonopy.structure.atoms.PhonopyAtoms"), ("py:class", "ase.optimize.optimize.Optimizer"), - ("py:class", "codecarbon.emissions_tracker.OfflineEmissionsTracker"), - ("py:class", "_io.StringIO"), + ("py:class", "Dynamics"), + ("py:class", "OfflineEmissionsTracker"), + ("py:class", "StringIO"), ("py:class", "Architectures"), ("py:class", "Devices"), + ("py:class", "Properties"), + ("py:class", "PhononCalcs"), + ("py:class", "MaybeList"), ("py:class", "MaybeSequence"), ("py:class", "SliceLike"), + ("py:class", "StartStopStep"), ("py:class", "PathLike"), ("py:class", "Atoms"), ("py:class", "Calculator"), diff --git a/janus_core/calculations/descriptors.py b/janus_core/calculations/descriptors.py index 6b738adf..4d85e7f2 100644 --- a/janus_core/calculations/descriptors.py +++ b/janus_core/calculations/descriptors.py @@ -68,11 +68,6 @@ class Descriptors(BaseCalculation): write_kwargs Keyword arguments to pass to ase.io.write if saving structure with results of calculations. Default is {}. - - Methods - ------- - run() - Calculate descriptors for structure(s) """ def __init__( diff --git a/janus_core/calculations/eos.py b/janus_core/calculations/eos.py index 1b31caf2..f19412dc 100644 --- a/janus_core/calculations/eos.py +++ b/janus_core/calculations/eos.py @@ -100,11 +100,6 @@ class EoS(BaseCalculation): List of energies of generated structures. lattice_scalars : NDArray[float64] Lattice scalars of generated structures. - - Methods - ------- - run() - Calculate equation of state. """ def __init__( diff --git a/janus_core/calculations/geom_opt.py b/janus_core/calculations/geom_opt.py index d79b4cc0..affb87f6 100644 --- a/janus_core/calculations/geom_opt.py +++ b/janus_core/calculations/geom_opt.py @@ -91,13 +91,6 @@ class GeomOpt(BaseCalculation): traj_kwargs Keyword arguments to pass to ase.io.write to save optimization trajectory. Must include "filename" keyword. Default is {}. - - Methods - ------- - set_optimizer() - Set optimizer for geometry optimization. - run() - Run geometry optimization. """ def __init__( diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py index b273d13d..191f9a28 100644 --- a/janus_core/calculations/md.py +++ b/janus_core/calculations/md.py @@ -172,13 +172,6 @@ class MolecularDynamics(BaseCalculation): Number of previous steps if restarting simulation. created_final : bool Whether the final structure file has been created. - - Methods - ------- - run() - Run molecular dynamics simulation and/or heating ramp. - get_stats() - Get thermodynamical statistics to be written to file. """ def __init__( @@ -1169,11 +1162,6 @@ class NPT(MolecularDynamics): Keyword arguments to pass to ensemble initialization. Default is {}. **kwargs Additional keyword arguments. - - Attributes - ---------- - dyn : Dynamics - Configured NPT dynamics. """ def __init__( @@ -1316,11 +1304,6 @@ class NVT(MolecularDynamics): Keyword arguments to pass to ensemble initialization. Default is {}. **kwargs Additional keyword arguments. - - Attributes - ---------- - dyn : Dynamics - Configured NVT dynamics. """ def __init__( @@ -1411,11 +1394,6 @@ class NVE(MolecularDynamics): Keyword arguments to pass to ensemble initialization. Default is {}. **kwargs Additional keyword arguments. - - Attributes - ---------- - dyn : Dynamics - Configured NVE dynamics. """ def __init__( @@ -1624,11 +1602,6 @@ class NPH(NPT): Keyword arguments to pass to ensemble initialization. Default is {}. **kwargs Additional keyword arguments. - - Attributes - ---------- - dyn : Dynamics - Configured NVE dynamics. """ def __init__( diff --git a/janus_core/calculations/phonons.py b/janus_core/calculations/phonons.py index 7919a2bd..04052795 100644 --- a/janus_core/calculations/phonons.py +++ b/janus_core/calculations/phonons.py @@ -128,31 +128,6 @@ class Phonons(BaseCalculation): ASE Calculator attached to structure. results : dict Results of phonon calculations. - - Methods - ------- - calc_force_constants(write_force_consts) - Calculate force constants and optionally write results. - write_force_constants(phonopy_file, force_consts_to_hdf5, force_consts_file) - Write results of force constants calculations. - calc_bands(write_bands) - Calculate band structure and optionally write and plot results. - write_bands(bands_file, save_plots, plot_file) - Write results of band structure calculations. - calc_thermal_props(mesh, write_thermal) - Calculate thermal properties and optionally write results. - write_thermal_props(thermal_file) - Write results of thermal properties calculations. - calc_dos(mesh, write_dos) - Calculate density of states and optionally write results. - write_dos(dos_file, plot_to_file, plot_file, plot_bands, plot_bands_file) - Write results of DOS calculation. - calc_pdos(mesh, write_pdos) - Calculate projected density of states and optionally write results. - write_pdos(pdos_file, plot_to_file, plot_file) - Write results of PDOS calculation. - run() - Run phonon calculations. """ def __init__( diff --git a/janus_core/calculations/single_point.py b/janus_core/calculations/single_point.py index c638411f..7f305a37 100644 --- a/janus_core/calculations/single_point.py +++ b/janus_core/calculations/single_point.py @@ -74,11 +74,6 @@ class SinglePoint(BaseCalculation): ---------- results : CalcResults Dictionary of calculated results, with keys from `properties`. - - Methods - ------- - run() - Run single point calculations. """ def __init__( diff --git a/janus_core/helpers/utils.py b/janus_core/helpers/utils.py index 0afd66e8..200def18 100644 --- a/janus_core/helpers/utils.py +++ b/janus_core/helpers/utils.py @@ -41,14 +41,6 @@ class FileNameMixin(ABC): # noqa: B024 (abstract-base-class-without-abstract-me Default prefix to use. *additional Components to add to default file_prefix (joined by hyphens). - - Methods - ------- - _get_default_prefix(file_prefix, struct) - Return a prefix from the provided file_prefix or from chemical formula of - struct. - _build_filename(suffix, *additional, filename, prefix_override) - Return a standard format filename if filename not provided. """ def __init__(