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now really use openmpi

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This commit is contained in:
Yann Dupont 2023-04-13 14:35:26 +02:00
parent 5475055c1a
commit ec7dfe1dad
1 changed files with 3 additions and 1 deletions
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4
glicid-tainted/packages/chemistry.scm
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@ -20,6 +20,7 @@
#:use-module (gnu packages sphinx) #:use-module (gnu packages sphinx)
#:use-module (gnu packages check) #:use-module (gnu packages check)
#:use-module (gnu packages gcc) #:use-module (gnu packages gcc)
#:use-module (gnu packages ssh)
#:use-module (guix-science-nonfree packages cuda) #:use-module (guix-science-nonfree packages cuda)
#:use-module (glicid packages mpi) #:use-module (glicid packages mpi)
@ -98,6 +99,7 @@
"-DGMX_EXTERNAL_TNG=on" "-DGMX_EXTERNAL_TNG=on"
"-DGMX_EXTERNAL_ZLIB=on" "-DGMX_EXTERNAL_ZLIB=on"
"-DGMX_HWLOC=ON" "-DGMX_HWLOC=ON"
"-DGMX_MPI=ON"
"-DGMX_GPU=CUDA" "-DGMX_GPU=CUDA"
(string-append "-DCUDA_TOOLKIT_ROOT_DIR=" #$(this-package-input "cuda-toolkit")) (string-append "-DCUDA_TOOLKIT_ROOT_DIR=" #$(this-package-input "cuda-toolkit"))
"-DGMX_EXTERNAL_TINYXML2=on" "-DGMX_EXTERNAL_TINYXML2=on"
@ -143,7 +145,7 @@
(inputs (inputs
(modify-inputs (package-inputs gromacs) (modify-inputs (package-inputs gromacs)
(append cuda (append cuda
hwloc openmpi-glicid-waves hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
)))) ))))
) )