diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml index 7251310d..c100a30f 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -8,6 +8,6 @@ dependencies: - mpich - numpy =1.23.5 - mpi4py =3.1.4 - - pympipool =0.6.2 + - pympipool =0.7.0 - ase =3.22.1 - - scipy =1.11.2 \ No newline at end of file + - scipy =1.11.2 diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index 92bfa77d..74095990 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -8,6 +8,6 @@ dependencies: - openmpi - numpy =1.23.5 - mpi4py =3.1.4 - - pympipool =0.6.2 + - pympipool =0.7.0 - ase =3.22.1 - - scipy =1.11.2 \ No newline at end of file + - scipy =1.11.2 diff --git a/pylammpsmpi/mpi/lmpmpi.py b/pylammpsmpi/mpi/lmpmpi.py index 138e968a..983b7c86 100644 --- a/pylammpsmpi/mpi/lmpmpi.py +++ b/pylammpsmpi/mpi/lmpmpi.py @@ -7,7 +7,7 @@ import numpy as np import sys from lammps import lammps -from pympipool import ( +from pympipool.shared import ( interface_connect, interface_send, interface_shutdown, diff --git a/pylammpsmpi/wrapper/concurrent.py b/pylammpsmpi/wrapper/concurrent.py index c2e702e1..576d0967 100644 --- a/pylammpsmpi/wrapper/concurrent.py +++ b/pylammpsmpi/wrapper/concurrent.py @@ -3,10 +3,14 @@ # Distributed under the terms of "New BSD License", see the LICENSE file. import os -import socket from concurrent.futures import Future from queue import Queue -from pympipool import RaisingThread, cancel_items_in_queue, interface_bootup +from pympipool.shared import ( + RaisingThread, + interface_bootup, + cancel_items_in_queue, + MpiExecInterface, +) __author__ = "Sarath Menon, Jan Janssen" @@ -26,30 +30,23 @@ def execute_async( cmdargs=None, cores=1, oversubscribe=False, - enable_flux_backend=False, - enable_slurm_backend=False, cwd=None, - queue_adapter=None, - queue_adapter_kwargs=None, ): executable = os.path.join( - os.path.dirname(os.path.abspath(__file__)), "../mpi", "lmpmpi.py" + os.path.dirname(os.path.abspath(__file__)), "..", "mpi", "lmpmpi.py" ) + cmds = ["python", executable] if cmdargs is not None: - command_lst = ["python", executable] + cmdargs - else: - command_lst = ["python", executable] + cmds.extend(cmdargs) interface = interface_bootup( - command_lst=command_lst, - cwd=cwd, - cores=cores, - gpus_per_core=0, - oversubscribe=oversubscribe, - enable_flux_backend=enable_flux_backend, - enable_slurm_backend=enable_slurm_backend, - queue_adapter=queue_adapter, - queue_type=None, - queue_adapter_kwargs=queue_adapter_kwargs, + command_lst=cmds, + connections=MpiExecInterface( + cwd=cwd, + cores=cores, + threads_per_core=1, + gpus_per_core=0, + oversubscribe=oversubscribe, + ), ) while True: task_dict = future_queue.get() @@ -67,23 +64,15 @@ def __init__( self, cores=8, oversubscribe=False, - enable_flux_backend=False, - enable_slurm_backend=False, working_directory=".", cmdargs=None, - queue_adapter=None, - queue_adapter_kwargs=None, ): self.cores = cores self.working_directory = working_directory self._future_queue = Queue() self._process = None self._oversubscribe = oversubscribe - self._enable_flux_backend = enable_flux_backend - self._enable_slurm_backend = enable_slurm_backend self._cmdargs = cmdargs - self._queue_adapter = queue_adapter - self._queue_adapter_kwargs = queue_adapter_kwargs self._start_process() def _start_process(self): @@ -94,11 +83,7 @@ def _start_process(self): "cmdargs": self._cmdargs, "cores": self.cores, "oversubscribe": self._oversubscribe, - "enable_flux_backend": self._enable_flux_backend, - "enable_slurm_backend": self._enable_slurm_backend, "cwd": self.working_directory, - "queue_adapter": self._queue_adapter, - "queue_adapter_kwargs": self._queue_adapter_kwargs, }, ) self._process.start() diff --git a/pylammpsmpi/wrapper/extended.py b/pylammpsmpi/wrapper/extended.py index e27b1cad..d9d57239 100644 --- a/pylammpsmpi/wrapper/extended.py +++ b/pylammpsmpi/wrapper/extended.py @@ -244,31 +244,21 @@ def __init__( self, cores=1, oversubscribe=False, - enable_flux_backend=False, - enable_slurm_backend=False, working_directory=".", client=None, mode="local", cmdargs=None, - queue_adapter=None, - queue_adapter_kwargs=None, ): self.cores = cores self.working_directory = working_directory self.oversubscribe = oversubscribe - self.enable_flux_backend = enable_flux_backend - self.enable_slurm_backend = enable_slurm_backend self.client = client self.mode = mode self.lmp = LammpsConcurrent( cores=self.cores, oversubscribe=self.oversubscribe, - enable_flux_backend=self.enable_flux_backend, - enable_slurm_backend=self.enable_slurm_backend, working_directory=self.working_directory, cmdargs=cmdargs, - queue_adapter=queue_adapter, - queue_adapter_kwargs=queue_adapter_kwargs, ) def __getattr__(self, name): diff --git a/setup.py b/setup.py index 4a8e49d1..97789aaf 100644 --- a/setup.py +++ b/setup.py @@ -27,7 +27,7 @@ keywords='lammps, mpi4py', packages=find_packages(exclude=["*tests*"]), install_requires=[ - "mpi4py==3.1.4", "pympipool==0.6.2", "numpy==1.23.5" + "mpi4py==3.1.4", "pympipool==0.7.0", "numpy==1.23.5" ], extras_require={ "ase": ["ase==3.22.1", "scipy==1.11.2"], diff --git a/tests/test_base.py b/tests/test_base.py index c2b8624d..cbaa3143 100644 --- a/tests/test_base.py +++ b/tests/test_base.py @@ -17,7 +17,6 @@ def setUpClass(cls): cls.lmp = LammpsBase( cores=1, oversubscribe=False, - enable_flux_backend=False, working_directory=".", cmdargs=["-cite", cls.citation_file] ) diff --git a/tests/test_concurrent.py b/tests/test_concurrent.py index 0ac648d8..48f390d8 100644 --- a/tests/test_concurrent.py +++ b/tests/test_concurrent.py @@ -13,7 +13,6 @@ def setUpClass(cls): cls.lmp = LammpsConcurrent( cores=1, oversubscribe=False, - enable_flux_backend=False, working_directory=".", cmdargs=["-cite", cls.citation_file] )