From 7bb16821107121cd5072391de56c941f96ab2e47 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Wed, 31 Jul 2024 20:13:54 +0200 Subject: [PATCH 01/10] Test mpi4py 4.0.0 --- tests/test_ase_interface.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_ase_interface.py b/tests/test_ase_interface.py index f802f22..371c4aa 100644 --- a/tests/test_ase_interface.py +++ b/tests/test_ase_interface.py @@ -21,7 +21,7 @@ class TestLammpsASELibrary(unittest.TestCase): def test_static(self): lmp = LammpsASELibrary( working_directory=None, - cores=1, + cores=2, comm=None, logger=logging.getLogger("TestStaticLogger"), log_file=None, From 3af31534e2e4bef4b7a2719f965e7bb6673ac843 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Wed, 31 Jul 2024 20:20:02 +0200 Subject: [PATCH 02/10] fix environment --- .ci_support/environment-mpich.yml | 4 ++-- .ci_support/environment-openmpi.yml | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml index d6eab39..5e8fb12 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -2,8 +2,8 @@ channels: - conda-forge dependencies: - coverage -- lammps =2024.06.27 -- mpich +- lammps =2024.06.27=*_mpi_mpich_* +- mpich =4.2.2 - numpy =1.26.4 - mpi4py =4.0.0 - executorlib =0.0.1 diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index fb89f07..f463b93 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -2,8 +2,8 @@ channels: - conda-forge dependencies: - coverage -- lammps =2024.06.27 -- openmpi +- lammps =2024.06.27=*_mpi_openmpi_* +- openmpi =4.1.6 - numpy =1.26.4 - mpi4py =4.0.0 - executorlib =0.0.1 From 19f14d598b713f3bf6fa8cc3d12e83e0e8194301 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Wed, 31 Jul 2024 20:24:15 +0200 Subject: [PATCH 03/10] fix openmpi --- .ci_support/environment-openmpi.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index f463b93..f595a33 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -5,7 +5,7 @@ dependencies: - lammps =2024.06.27=*_mpi_openmpi_* - openmpi =4.1.6 - numpy =1.26.4 -- mpi4py =4.0.0 +- mpi4py =3.1.6 - executorlib =0.0.1 - ase =3.23.0 - scipy =1.14.0 From 0e54db6e00efd36d640ed8a0ebd1d732b8a1ae16 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:37:41 +0200 Subject: [PATCH 04/10] Update environment-openmpi.yml --- .ci_support/environment-openmpi.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index f595a33..f463b93 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -5,7 +5,7 @@ dependencies: - lammps =2024.06.27=*_mpi_openmpi_* - openmpi =4.1.6 - numpy =1.26.4 -- mpi4py =3.1.6 +- mpi4py =4.0.0 - executorlib =0.0.1 - ase =3.23.0 - scipy =1.14.0 From 53731fe93b6091b947f5b53c4e6124912d16f5c2 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:38:05 +0200 Subject: [PATCH 05/10] Update test_ase_interface.py --- tests/test_ase_interface.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_ase_interface.py b/tests/test_ase_interface.py index 371c4aa..f802f22 100644 --- a/tests/test_ase_interface.py +++ b/tests/test_ase_interface.py @@ -21,7 +21,7 @@ class TestLammpsASELibrary(unittest.TestCase): def test_static(self): lmp = LammpsASELibrary( working_directory=None, - cores=2, + cores=1, comm=None, logger=logging.getLogger("TestStaticLogger"), log_file=None, From b92aaa12ff53a72bbab3fccb540adc5ecb0b15a1 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:43:40 +0200 Subject: [PATCH 06/10] Update environment-openmpi.yml --- .ci_support/environment-openmpi.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index f463b93..1b26129 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -3,7 +3,7 @@ channels: dependencies: - coverage - lammps =2024.06.27=*_mpi_openmpi_* -- openmpi =4.1.6 +- openmpi =5.0.5 - numpy =1.26.4 - mpi4py =4.0.0 - executorlib =0.0.1 From bc05302b8ec857c320f9869af426fd987212b57e Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:49:45 +0200 Subject: [PATCH 07/10] Update environment-mpich.yml --- .ci_support/environment-mpich.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml index 5e8fb12..12eb863 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -5,7 +5,7 @@ dependencies: - lammps =2024.06.27=*_mpi_mpich_* - mpich =4.2.2 - numpy =1.26.4 -- mpi4py =4.0.0 +- mpi4py =3.1.6 - executorlib =0.0.1 - ase =3.23.0 - scipy =1.14.0 From 5f3be84e89df01fb3788e4dd6a29f40d35183137 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:50:37 +0200 Subject: [PATCH 08/10] Update environment-openmpi.yml --- .ci_support/environment-openmpi.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index 1b26129..f595a33 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -3,9 +3,9 @@ channels: dependencies: - coverage - lammps =2024.06.27=*_mpi_openmpi_* -- openmpi =5.0.5 +- openmpi =4.1.6 - numpy =1.26.4 -- mpi4py =4.0.0 +- mpi4py =3.1.6 - executorlib =0.0.1 - ase =3.23.0 - scipy =1.14.0 From c25e457f07c2650a0545747b87c558bc6a17272c Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:53:27 +0200 Subject: [PATCH 09/10] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index b8193ed..5d8b803 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -4,7 +4,7 @@ dependencies: - openmpi - numpy =1.26.4 - lammps =2024.06.27 -- mpi4py =4.0.0 +- mpi4py =3.1.6 - executorlib =0.0.1 - ase =3.23.0 - scipy =1.14.0 From 979b5a155a6d49742148143c251542b81fbe52c6 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 31 Jul 2024 20:55:05 +0200 Subject: [PATCH 10/10] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 836a7e7..3d6c03d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ classifiers = [ "Programming Language :: Python :: 3.12", ] dependencies = [ - "mpi4py==4.0.0", + "mpi4py==3.1.6", "executorlib==0.0.1", "numpy==1.26.4", ]