From 65b12c0a0be4f933c97c92f46e461675e8be6788 Mon Sep 17 00:00:00 2001
From: Martin Lang <martin.lang@mpsd.mpg.de>
Date: Tue, 11 Feb 2025 09:03:34 +0100
Subject: [PATCH] [WIP] add wannier90 and vasp
---
toolchains/global/global_packages.list | 22 ++++++++++++++++++++++
1 file changed, 22 insertions(+)
diff --git a/toolchains/global/global_packages.list b/toolchains/global/global_packages.list
index e083006..a8907ab 100644
--- a/toolchains/global/global_packages.list
+++ b/toolchains/global/global_packages.list
@@ -20,3 +20,25 @@ octopus@15.1%gcc@13.2.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libya
^netlib-scalapack@2.2.0 \
^fftw@3.3.10+openmp \
^hdf5@1.14.3+fortran
+
+wannier90%gcc@14.2.0 \
+ ^openblas@0.3.28 \
+ ^openmpi@4.1.6~cuda fabrics=ucx schedulers=slurm \
+ ^ucx@1.15.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
+
+wannier90%oneapi@2025.0.0 \
+ ^intel-oneapi-mpi@2021.14.0 \
+ ^intel-oneapi-mkl@2025.0.0+cluster threads=openmp
+
+vasp%gcc@14.2.0 +openmp+scalapack+hdf5 \
+ ^fftw@3.3.10+openmp+mpi+pfft_patches \
+ ^openblas@0.3.28 \
+ ^netlib-scalapack@2.2.0 \
+ ^openmpi@4.1.6~cuda fabrics=ucx schedulers=slurm \
+ ^ucx@1.15.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
+ ^hdf5@1.14.5+mpi
+
+vasp%oneapi@2025.0.0 +openmp+scalapack+hdf5 \
+ ^intel-oneapi-mpi@2021.14.0 \
+ ^intel-oneapi-mkl@2025.0.0+cluster threads=openmp \
+ ^hdf5@1.14.5+mpi
--
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