From fb6f1ad2287769bc6ba7a87bda5c37fa5d9a58c5 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Wed, 2 Oct 2024 03:51:39 +0000 Subject: [PATCH 1/5] Bump executorlib from 0.0.2 to 0.0.3 Bumps [executorlib](https://github.com/pyiron/executorlib) from 0.0.2 to 0.0.3. - [Release notes](https://github.com/pyiron/executorlib/releases) - [Commits](https://github.com/pyiron/executorlib/compare/executorlib-0.0.2...executorlib-0.0.3) --- updated-dependencies: - dependency-name: executorlib dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index cc33f41b..693d1364 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ ] dependencies = [ "mpi4py==4.0.0", - "executorlib==0.0.2", + "executorlib==0.0.3", "numpy==1.26.4", ] dynamic = ["version"] From a72891d7abe7a6f0ad9174db7365da21ee28682a Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Wed, 2 Oct 2024 03:51:59 +0000 Subject: [PATCH 2/5] [dependabot skip] Update environment --- .ci_support/environment-mpich.yml | 2 +- .ci_support/environment-openmpi.yml | 2 +- binder/environment.yml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml index 8c6cb282..2875f21b 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -6,6 +6,6 @@ dependencies: - mpich =4.2.2 - numpy =1.26.4 - mpi4py =4.0.0 -- executorlib =0.0.2 +- executorlib =0.0.3 - ase =3.23.0 - scipy =1.14.1 diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index 1925c12f..06b48856 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -6,6 +6,6 @@ dependencies: - openmpi =5.0.5 - numpy =1.26.4 - mpi4py =4.0.0 -- executorlib =0.0.2 +- executorlib =0.0.3 - ase =3.23.0 - scipy =1.14.1 diff --git a/binder/environment.yml b/binder/environment.yml index c5896b53..64b7cf1d 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -5,6 +5,6 @@ dependencies: - numpy =1.26.4 - lammps =2024.06.27 - mpi4py =4.0.0 -- executorlib =0.0.2 +- executorlib =0.0.3 - ase =3.23.0 - scipy =1.14.1 From 5ca148c5d3ac4d4083b119b9a7e8e8d0d76131e8 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 2 Oct 2024 06:06:20 +0200 Subject: [PATCH 3/5] Switch to MPIExecSpawner --- pylammpsmpi/wrapper/concurrent.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pylammpsmpi/wrapper/concurrent.py b/pylammpsmpi/wrapper/concurrent.py index 405ed810..08bb3ce1 100644 --- a/pylammpsmpi/wrapper/concurrent.py +++ b/pylammpsmpi/wrapper/concurrent.py @@ -9,7 +9,7 @@ from typing import Any, List, Optional from executorlib.shared import ( - MpiExecInterface, + MpiExecSpawner, RaisingThread, cancel_items_in_queue, interface_bootup, @@ -55,7 +55,7 @@ def execute_async( cmds.extend(cmdargs) interface = interface_bootup( command_lst=cmds, - connections=MpiExecInterface( + connections=MpiExecSpawner( cwd=cwd, cores=cores, oversubscribe=oversubscribe, From 0d2d248fc874eb282b869d5d5ca268da22053016 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 2 Oct 2024 06:06:59 +0200 Subject: [PATCH 4/5] update old environment --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index f2f61454..11ab944c 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -5,6 +5,6 @@ dependencies: - openmpi - numpy =1.23.5 - mpi4py =3.1.4 -- executorlib =0.0.1 +- executorlib =0.0.3 - ase =3.23.0 - scipy =1.9.3 From 19034d32bc919d6d0d6cb09bad137259113e186e Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 2 Oct 2024 06:21:54 +0200 Subject: [PATCH 5/5] fix --- pylammpsmpi/wrapper/concurrent.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pylammpsmpi/wrapper/concurrent.py b/pylammpsmpi/wrapper/concurrent.py index 08bb3ce1..7cecb2e1 100644 --- a/pylammpsmpi/wrapper/concurrent.py +++ b/pylammpsmpi/wrapper/concurrent.py @@ -58,7 +58,7 @@ def execute_async( connections=MpiExecSpawner( cwd=cwd, cores=cores, - oversubscribe=oversubscribe, + openmpi_oversubscribe=oversubscribe, ), ) while True: