From 5aa516c2872f190dc99dc89a277f89c9e000af99 Mon Sep 17 00:00:00 2001
From: iamashwin99 <ashwin-kumar.karnad@mpsd.mpg.de>
Date: Thu, 26 Oct 2023 23:46:36 +0200
Subject: [PATCH] use non mpi version for DFTB+
---
toolchains/foss2021a-cuda-mpi/spack.yaml | 2 +-
toolchains/foss2021a-mpi/spack.yaml | 2 +-
toolchains/foss2022a-cuda-mpi/spack.yaml | 2 +-
toolchains/foss2022a-mpi/spack.yaml | 2 +-
4 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/toolchains/foss2021a-cuda-mpi/spack.yaml b/toolchains/foss2021a-cuda-mpi/spack.yaml
index 5e446ec..1958084 100644
--- a/toolchains/foss2021a-cuda-mpi/spack.yaml
+++ b/toolchains/foss2021a-cuda-mpi/spack.yaml
@@ -33,7 +33,7 @@ spack:
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi~cuda # octopus does not use cuda variant
- - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant)
+ - dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
- perl-yaml@1.27
# - openblas@0.3.15
# - libpspio@0.2.4 # missing in spack
diff --git a/toolchains/foss2021a-mpi/spack.yaml b/toolchains/foss2021a-mpi/spack.yaml
index 81f2d1d..b1285d0 100644
--- a/toolchains/foss2021a-mpi/spack.yaml
+++ b/toolchains/foss2021a-mpi/spack.yaml
@@ -32,7 +32,7 @@ spack:
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi
- - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp
+ - dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
- perl-yaml@1.27
# - openblas@0.3.15
# - libpspio@0.2.4 # missing in spack
diff --git a/toolchains/foss2022a-cuda-mpi/spack.yaml b/toolchains/foss2022a-cuda-mpi/spack.yaml
index b01f249..60fe996 100644
--- a/toolchains/foss2022a-cuda-mpi/spack.yaml
+++ b/toolchains/foss2022a-cuda-mpi/spack.yaml
@@ -33,7 +33,7 @@ spack:
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi~cuda # octopus does not use cuda variant
- - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant)
+ - dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
- perl-yaml@1.27
# - openblas@0.3.15
# - libpspio@0.2.4 # missing in spack
diff --git a/toolchains/foss2022a-mpi/spack.yaml b/toolchains/foss2022a-mpi/spack.yaml
index 09510ff..44e9273 100644
--- a/toolchains/foss2022a-mpi/spack.yaml
+++ b/toolchains/foss2022a-mpi/spack.yaml
@@ -32,7 +32,7 @@ spack:
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi
- - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp
+ - dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
- perl-yaml@1.27
# - openblas@0.3.15
# - libpspio@0.2.4 # missing in spack
--
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