dpdata.deepmd package
Submodules
dpdata.deepmd.comp module
dpdata.deepmd.hdf5 module
Utils for deepmd/hdf5 format.
- dpdata.deepmd.hdf5.dump(f: ~h5py._hl.files.File | ~h5py._hl.group.Group, folder: str, data: dict, set_size=5000, comp_prec=<class 'numpy.float32'>) None[source]
Dump data to a HDF5 file.
- Parameters:
- fh5py.File or h5py.Group
HDF5 file or group object
- folderstr
path in the HDF5 file
- datadict
System or LabeledSystem data
- set_sizeint, default: 5000
size of a set
- comp_precnp.dtype, default: np.float32
precision of data
dpdata.deepmd.mixed module
- dpdata.deepmd.mixed.dump(folder, data, set_size=2000, comp_prec=<class 'numpy.float32'>, remove_sets=True)[source]
- dpdata.deepmd.mixed.formula(atom_names, atom_numbs)[source]
Return the formula of this system, like C3H5O2.
- dpdata.deepmd.mixed.mix_system(*system, type_map, **kwargs)[source]
Mix the systems into mixed_type ones according to the unified given type_map.
- Parameters:
- *systemSystem
The systems to mix
- type_maplist of str
Maps atom type to name
- **kwargsdict
Other parameters
- Returns:
- mixed_systems: dict
dict of mixed system with key ‘atom_numbs’