mirror of
https://gitlab.univ-nantes.fr/glicid-public/glicid-non-free.git
synced 2025-04-28 17:28:35 +02:00
507 lines
21 KiB
Scheme
507 lines
21 KiB
Scheme
(define-module (glicid-tainted packages chemistry)
|
|
#:use-module (guix packages)
|
|
#:use-module (guix download)
|
|
#:use-module (guix gexp)
|
|
#:use-module (guix utils)
|
|
#:use-module (guix build-system cmake)
|
|
#:use-module ((guix licenses) #:prefix license:)
|
|
#:use-module (gnu packages)
|
|
#:use-module (gnu packages algebra)
|
|
#:use-module (gnu packages mpi)
|
|
#:use-module (gnu packages maths)
|
|
#:use-module (gnu packages perl)
|
|
#:use-module (gnu packages xml)
|
|
#:use-module (gnu packages chemistry)
|
|
#:use-module (gnu packages documentation)
|
|
#:use-module (gnu packages graphviz)
|
|
#:use-module (gnu packages pkg-config)
|
|
#:use-module (gnu packages python)
|
|
#:use-module (gnu packages python-xyz)
|
|
#:use-module (gnu packages sphinx)
|
|
#:use-module (gnu packages check)
|
|
#:use-module (gnu packages gcc)
|
|
#:use-module (gnu packages ssh)
|
|
#:use-module (guix-science-nonfree packages cuda)
|
|
#:use-module (glicid packages mpi)
|
|
|
|
)
|
|
|
|
(define-public gromacs+cuda
|
|
(package
|
|
(inherit gromacs)
|
|
(name "gromacs+cuda")
|
|
(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()"))
|
|
|
|
)))))
|
|
|
|
(inputs
|
|
(modify-inputs (package-inputs gromacs)
|
|
(append cuda
|
|
;hwloc
|
|
))))
|
|
)
|
|
|
|
(define-public gromacs+cuda-v1
|
|
(package
|
|
(inherit gromacs)
|
|
(name "gromacs+cuda-v1")
|
|
(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()")) ;; really not sure it's the best way…
|
|
|
|
|
|
|
|
|
|
)))))
|
|
|
|
(inputs
|
|
(modify-inputs (package-inputs gromacs)
|
|
(append cuda
|
|
hwloc ;; openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
|
|
))))
|
|
)
|
|
|
|
(define-public gromacs+cuda-v1-zen3
|
|
(package
|
|
(inherit gromacs)
|
|
(name "gromacs+cuda-v1")
|
|
(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"
|
|
"-DGMX_SIMD=AVX2_256"
|
|
(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()")) ;; really not sure it's the best way…
|
|
|
|
|
|
|
|
|
|
)))))
|
|
|
|
(inputs
|
|
(modify-inputs (package-inputs gromacs)
|
|
(append cuda
|
|
hwloc ;; openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
|
|
))))
|
|
)
|
|
|
|
|
|
(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_MPI=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()")) ;; really not sure it's the best way…
|
|
|
|
|
|
|
|
|
|
)))))
|
|
|
|
(inputs
|
|
(modify-inputs (package-inputs gromacs)
|
|
(append cuda
|
|
hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
|
|
))))
|
|
)
|
|
|
|
|
|
(define-public gromacs-upstream-2205
|
|
(package
|
|
(inherit gromacs)
|
|
(name "gromacs-upstream")
|
|
(version "2022.5")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
(define-public gromacs-upstream+cuda-2205
|
|
(package
|
|
(inherit gromacs+cuda)
|
|
(version "2022.5")
|
|
(name "gromacs-upstream+cuda")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
|
|
(define-public gromacs-upstream+cuda-v2-2205
|
|
(package
|
|
(inherit gromacs+cuda-v2)
|
|
(version "2022.5")
|
|
(name "gromacs-upstream+cuda-v2")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
(define-public gromacs-upstream+cuda-v1-2205
|
|
(package
|
|
(inherit gromacs+cuda-v1)
|
|
(version "2022.5")
|
|
(name "gromacs-upstream+cuda-v1")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
|
|
|
|
(define-public gromacs-upstream-2300
|
|
(package
|
|
(inherit gromacs-upstream-2205)
|
|
(version "2023")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
(define-public gromacs-upstream+cuda-2300
|
|
(package
|
|
(inherit gromacs-upstream+cuda-2205)
|
|
(version "2023")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
(define-public gromacs-upstream+cuda-v1-2300
|
|
(package
|
|
(inherit gromacs-upstream+cuda-v1-2205)
|
|
(version "2023")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
|
|
(define-public gromacs-upstream+cuda-v2-2300
|
|
(package
|
|
(inherit gromacs-upstream+cuda-v2-2205)
|
|
(version "2023")
|
|
(source (origin
|
|
(method url-fetch)
|
|
(uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
|
|
version ".tar.gz"))
|
|
(sha256
|
|
(base32
|
|
"1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
|
|
;; Our version of tinyxml2 is far newer than the bundled one and
|
|
;; require fixing `testutils' code. See patch header for more info
|
|
(patches (search-patches "gromacs-tinyxml2.patch"))))
|
|
|
|
)
|
|
)
|
|
|
|
(define-public gromacs-upstream+cuda-v3-2300
|
|
(package
|
|
(inherit gromacs-upstream+cuda-v2-2300)
|
|
(name "gromacs-upstream+cuda-v3")
|
|
(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_MPI=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"))
|
|
"-DGMX_USE_CUFFTMP=on"
|
|
(string-append "-DcuFFTMp_ROOT=" #$(this-package-input "cuda-toolkit"))
|
|
;; Workaround for cmake/FindSphinx.cmake version parsing that does
|
|
;; not understand the guix-wrapped `sphinx-build --version' answer
|
|
(string-append "-DSPHINX_EXECUTABLE_VERSION="
|
|
#$(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()")) ;; really not sure it's the best way…
|
|
|
|
|
|
|
|
|
|
)))))
|
|
|
|
(inputs
|
|
(modify-inputs (package-inputs gromacs)
|
|
(append cuda
|
|
hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
|
|
)))))
|
|
|
|
(define-public gromacs-upstream gromacs-upstream-2300)
|
|
(define-public gromacs-upstream+cuda gromacs-upstream+cuda-2300)
|
|
(define-public gromacs-upstream+cuda-v2 gromacs-upstream+cuda-v2-2300)
|
|
|
|
|
|
|
|
gromacs-upstream+cuda-v3-2300
|