vayesta.mpi¶

Submodules¶

vayesta.mpi.interface¶

class vayesta.mpi.interface.MPI_Interface(mpi, required=False, log=None)[source]¶

Bases: object

property enabled¶

property disabled¶

property is_master¶

get_new_tag()[source]¶

nreduce(*args, target=None, logfunc=None, **kwargs)[source]¶

(All)reduce multiple arguments.

TODO: * Use Allreduce/Reduce for NumPy types * combine multiple *args of same dtype into a single array, to reduce communication overhead.

with_reduce(**mpi_kwargs)[source]¶

with_allreduce(**mpi_kwargs)[source]¶

only_master()[source]¶

with_send(source, dest=0, tag=None, **mpi_kwargs)[source]¶

create_rma_dict(dictionary)[source]¶

scf(mf, mpi_rank=0, log=None)[source]¶

vayesta.mpi.rma¶

class vayesta.mpi.rma.RMA_Dict(mpi)[source]¶

Bases: object

classmethod from_dict(mpi, dictionary)[source]¶

class RMA_DictElement(collection, location, data=None, shape=None, dtype=None)[source]¶

Bases: object

local_init(data)[source]¶

remote_init()[source]¶

property size¶

get(shared_lock=True)[source]¶

property mpi¶

rma_lock(shared_lock=False, **kwargs)[source]¶

rma_unlock(**kwargs)[source]¶

rma_put(data, **kwargs)[source]¶

rma_get(buf, **kwargs)[source]¶

free()[source]¶

property readable¶

clear()[source]¶

writable()[source]¶

keys()[source]¶

values()[source]¶

get_location(key)[source]¶

get_shape(key)[source]¶

get_dtype(key)[source]¶

synchronize()[source]¶: Synchronize keys and metadata over all MPI ranks.

vayesta.mpi.scf¶

vayesta.mpi.scf.scf_with_mpi(mpi, mf, mpi_rank=0, log=None)[source]¶: Use to run SCF only on the master node and broadcast result afterwards.

Module contents¶

vayesta.mpi.init_mpi(use_mpi, required=True)[source]¶