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Commit 83bd7d25 authored by Ashwin Kumar Karnad's avatar Ashwin Kumar Karnad
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update dftbplus specs to eb

parent bf7d0ef5
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1 merge request!4723b add missing packages
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toolchains/foss2021a-cuda-mpi/spack.yaml
+ 1
− 1
View file @ 83bd7d25
...@@ -33,7 +33,7 @@ spack: ...@@ -33,7 +33,7 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi - bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi+cuda cuda_arch=70 ^cuda@11.4 - bigdft-psolver@1.9.2+mpi+cuda cuda_arch=70 ^cuda@11.4
- dftbplus@19.1+mpi+dftd3+gpu ^magma+cuda - dftbplus@21.2~arpack~dftd3~elsi+gpu+mpi+sockets+transport+api+sharedlibs~openmp ^magma+cuda
# - openblas@0.3.15 # - openblas@0.3.15
# - etsf-io@1.0.4 # - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
......
toolchains/foss2021a-mpi/spack.yaml
+ 1
− 1
View file @ 83bd7d25
...@@ -32,7 +32,7 @@ spack: ...@@ -32,7 +32,7 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi - bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi - bigdft-psolver@1.9.2+mpi
- dftbplus@19.1+mpi+dftd3 - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi+sockets+transport+api+sharedlibs~openmp
# - openblas@0.3.15 # - openblas@0.3.15
# - etsf-io@1.0.4 # - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
......
toolchains/foss2021a-serial/spack.yaml
+ 2
− 1
View file @ 83bd7d25
...@@ -25,7 +25,8 @@ spack: ...@@ -25,7 +25,8 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2~mpi - bigdft-futile@1.9.2~mpi
- bigdft-psolver@1.9.2~mpi~scalapack - bigdft-psolver@1.9.2~mpi~scalapack
- dftbplus@19.1+dftd3~mpi - dftbplus@21.2~arpack+dftd3~elsi~gpu~mpi+sockets+transport+api+sharedlibs~openmp
# - openblas@0.3.15 # - openblas@0.3.15
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
specs: specs:
......
toolchains/foss2022a-cuda-mpi/spack.yaml
+ 1
− 1
View file @ 83bd7d25
...@@ -33,7 +33,7 @@ spack: ...@@ -33,7 +33,7 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi - bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi+cuda cuda_arch=70 ^cuda@11.4 - bigdft-psolver@1.9.2+mpi+cuda cuda_arch=70 ^cuda@11.4
- dftbplus@19.1+mpi+dftd3+gpu ^magma+cuda - dftbplus@21.2~arpack~dftd3~elsi+gpu+mpi+sockets+transport+api+sharedlibs~openmp ^magma+cuda
# - openblas@0.3.15 # - openblas@0.3.15
# - etsf-io@1.0.4 # - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
......
toolchains/foss2022a-mpi/spack.yaml
+ 1
− 1
View file @ 83bd7d25
...@@ -32,7 +32,7 @@ spack: ...@@ -32,7 +32,7 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi - bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi - bigdft-psolver@1.9.2+mpi
- dftbplus@19.1+mpi+dftd3 - dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi+sockets+transport+api+sharedlibs~openmp
# - openblas@0.3.15 # - openblas@0.3.15
# - etsf-io@1.0.4 # - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
......
toolchains/foss2022a-serial/spack.yaml
+ 1
− 1
View file @ 83bd7d25
...@@ -26,7 +26,7 @@ spack: ...@@ -26,7 +26,7 @@ spack:
- etsf-io@1.0.4 - etsf-io@1.0.4
- bigdft-futile@1.9.2~mpi - bigdft-futile@1.9.2~mpi
- bigdft-psolver@1.9.2~mpi~scalapack - bigdft-psolver@1.9.2~mpi~scalapack
- dftbplus@19.1+dftd3~mpi - dftbplus@21.2~arpack+dftd3~elsi~gpu~mpi+sockets+transport+api+sharedlibs~openmp
# - flexiblas@3.0.4 # - flexiblas@3.0.4
# - libpspio@0.2.4 # missing in spack # - libpspio@0.2.4 # missing in spack
specs: specs:
......
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