From 592e53901ea8e9582888eeb267109bc25e4b4ff8 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:42:00 +0100 Subject: [PATCH 1/8] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 672b6dc5..b022a7db 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,7 +25,7 @@ classifiers = [ ] dependencies = [ "mpi4py==3.1.5", - "pympipool==0.7.15", + "pympipool==0.7.17", "numpy==1.26.4", ] dynamic = ["version"] From 877950602e693981bfe201d9d3ad132dbb7b70c5 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:42:30 +0100 Subject: [PATCH 2/8] 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 dc0ea78f..23b18512 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -6,6 +6,6 @@ dependencies: - mpich - numpy =1.26.4 - mpi4py =3.1.5 - - pympipool =0.7.15 + - pympipool =0.7.17 - ase =3.22.1 - scipy =1.12.0 From c6c6df0894fa588a696cea0b63abcda1191c7687 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:42:43 +0100 Subject: [PATCH 3/8] 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 7d0bcd00..d2b369e3 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -6,6 +6,6 @@ dependencies: - openmpi - numpy =1.26.4 - mpi4py =3.1.5 - - pympipool =0.7.15 + - pympipool =0.7.17 - ase =3.22.1 - scipy =1.12.0 From ba85fc3ecfea32fddd47055968c36e261fb164af Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:43:48 +0100 Subject: [PATCH 4/8] Update environment.yml --- binder/environment.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/binder/environment.yml b/binder/environment.yml index 19e34b84..c474b626 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -2,9 +2,9 @@ channels: - conda-forge dependencies: - openmpi -- numpy =1.26.0 -- lammps =2023.08.02 +- numpy =1.26.4 +- lammps =2023.11.21 - mpi4py =3.1.5 -- pympipool =0.7.5 +- pympipool =0.7.17 - ase =3.22.1 -- scipy =1.11.3 +- scipy =1.12.0 From f8edba86562bd78b967012406e82400b28952e87 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:44:16 +0100 Subject: [PATCH 5/8] Update environment-openmpi.yml --- .ci_support/environment-openmpi.yml | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/.ci_support/environment-openmpi.yml b/.ci_support/environment-openmpi.yml index d2b369e3..f28a1dc8 100644 --- a/.ci_support/environment-openmpi.yml +++ b/.ci_support/environment-openmpi.yml @@ -1,11 +1,11 @@ channels: - - conda-forge +- conda-forge dependencies: - - coverage - - lammps =2023.11.21 - - openmpi - - numpy =1.26.4 - - mpi4py =3.1.5 - - pympipool =0.7.17 - - ase =3.22.1 - - scipy =1.12.0 +- coverage +- lammps =2023.11.21 +- openmpi +- numpy =1.26.4 +- mpi4py =3.1.5 +- pympipool =0.7.17 +- ase =3.22.1 +- scipy =1.12.0 From ef228bd2a1e7d91630035f1636779debeae1b724 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:44:38 +0100 Subject: [PATCH 6/8] Update environment-old.yml --- .ci_support/environment-old.yml | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index a2fc3f49..60a88a19 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -1,10 +1,10 @@ channels: - - conda-forge +- conda-forge dependencies: - - lammps =2022.06.23 - - openmpi - - numpy =1.23.5 - - mpi4py =3.1.4 - - pympipool =0.7.0 - - ase =3.20.1 - - scipy =1.9.3 +- lammps =2022.06.23 +- openmpi +- numpy =1.23.5 +- mpi4py =3.1.4 +- pympipool =0.7.0 +- ase =3.20.1 +- scipy =1.9.3 From e459366ed50b3ed4695bcb9a63e82b6a187ce5a8 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:44:58 +0100 Subject: [PATCH 7/8] Update environment-mpich.yml --- .ci_support/environment-mpich.yml | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/.ci_support/environment-mpich.yml b/.ci_support/environment-mpich.yml index 23b18512..77650971 100644 --- a/.ci_support/environment-mpich.yml +++ b/.ci_support/environment-mpich.yml @@ -1,11 +1,11 @@ channels: - - conda-forge +- conda-forge dependencies: - - coverage - - lammps =2023.11.21 - - mpich - - numpy =1.26.4 - - mpi4py =3.1.5 - - pympipool =0.7.17 - - ase =3.22.1 - - scipy =1.12.0 +- coverage +- lammps =2023.11.21 +- mpich +- numpy =1.26.4 +- mpi4py =3.1.5 +- pympipool =0.7.17 +- ase =3.22.1 +- scipy =1.12.0 From a7aaba01302761a2dda0fdcd0ebabc6e19c74c98 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 1 Mar 2024 08:45:16 +0100 Subject: [PATCH 8/8] Update environment-docs.yml --- .ci_support/environment-docs.yml | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml index 34a54ba0..ef2650b9 100644 --- a/.ci_support/environment-docs.yml +++ b/.ci_support/environment-docs.yml @@ -1,11 +1,11 @@ channels: - conda-forge dependencies: - - nbsphinx - - sphinx - - myst-parser - - numpy - - mpi4py - - pympipool - - ase - - scipy \ No newline at end of file +- nbsphinx +- sphinx +- myst-parser +- numpy +- mpi4py +- pympipool +- ase +- scipy