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introduce gromacs+cuda-v2

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This commit is contained in:
Yann Dupont 2023-04-13 12:43:09 +02:00
parent fb71bf36f5
commit 5475055c1a
1 changed files with 68 additions and 6 deletions
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74
glicid-tainted/packages/chemistry.scm
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@ -21,6 +21,8 @@
#:use-module (gnu packages check) #:use-module (gnu packages check)
#:use-module (gnu packages gcc) #:use-module (gnu packages gcc)
#:use-module (guix-science-nonfree packages cuda) #:use-module (guix-science-nonfree packages cuda)
#:use-module (glicid packages mpi)
) )
(define-public gromacs+cuda (define-public gromacs+cuda
@ -71,12 +73,6 @@
(substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp" (substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
(("TEST\\(HardwareTopologyTest, HwlocExecute\\)") (("TEST\\(HardwareTopologyTest, HwlocExecute\\)")
"void __guix_disabled()")) "void __guix_disabled()"))
; (substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
; (("TEST\\(HardwareTopologyTest, NumaCacheSelfconsistency\\)")
; "void __guix_disabled()"))
))))) )))))
@ -86,3 +82,69 @@
;hwloc ;hwloc
)))) ))))
) )
(define-public gromacs+cuda-v2
(package
(inherit gromacs)
(name "gromacs+cuda-v2")
(arguments
(list #:configure-flags
#~(list "-DGMX_DEVELOPER_BUILD=on" ; Needed to run tests
;; Unbundling
"-DGMX_USE_LMFIT=EXTERNAL"
"-DGMX_BUILD_OWN_FFTW=off"
"-DGMX_EXTERNAL_BLAS=on"
"-DGMX_EXTERNAL_LAPACK=on"
"-DGMX_EXTERNAL_TNG=on"
"-DGMX_EXTERNAL_ZLIB=on"
"-DGMX_HWLOC=ON"
"-DGMX_GPU=CUDA"
(string-append "-DCUDA_TOOLKIT_ROOT_DIR=" #$(this-package-input "cuda-toolkit"))
"-DGMX_EXTERNAL_TINYXML2=on"
(string-append "-DTinyXML2_DIR="
#$(this-package-input "tinyxml2"))
;; Workaround for cmake/FindSphinx.cmake version parsing that does
;; not understand the guix-wrapped `sphinx-build --version' answer
(string-append "-DSPHINX_EXECUTABLE_VERSION="
#$(package-version python-sphinx)))
#:phases
#~(modify-phases %standard-phases
(add-after 'unpack 'fixes
(lambda* (#:key inputs #:allow-other-keys)
;; Still bundled: part of gromacs, source behind registration
;; but free software anyways
;;(delete-file-recursively "src/external/vmd_molfile")
;; Still bundled: threads-based OpenMPI-compatible fallback
;; designed to be bundled like that
;;(delete-file-recursively "src/external/thread_mpi")
;; Unbundling
(delete-file-recursively "src/external/lmfit")
(delete-file-recursively "src/external/clFFT")
(delete-file-recursively "src/external/fftpack")
(delete-file-recursively "src/external/build-fftw")
(delete-file-recursively "src/external/tng_io")
(delete-file-recursively "src/external/tinyxml2")
(delete-file-recursively "src/external/googletest")
(copy-recursively #$(package-source googletest)
"src/external/googletest")
;; This test warns about the build host hardware, disable
(substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
(("TEST\\(HardwareTopologyTest, HwlocExecute\\)")
"void __guix_disabled()"))
(substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
(("TEST\\(HardwareTopologyTest, NumaCacheSelfconsistency\\)")
"void __guix_disabledv2()"))
)))))
(inputs
(modify-inputs (package-inputs gromacs)
(append cuda
hwloc openmpi-glicid-waves
))))
)
gromacs+cuda-v2