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Merge branch 'devel' into 'main'

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add gromacs+gpu. very basic for the moment

See merge request glicid-public/guix-glicid!204
This commit is contained in:
Yann Dupont 2023-02-03 17:17:04 +00:00
commit b3c0015c70
1 changed files with 79 additions and 0 deletions
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glicid/packages/chemistry.scm Normal file
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(define-module (glicid packages chemistry)
#:use-module (guix packages)
#:use-module (guix download)
#: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 (non-free cuda))
(define-public gromacs+cuda
(package
(inherit gromacs)
(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_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()")))))))
(propagated-inputs
(modify-inputs (package-propagated-inputs gromacs)
(append cuda hwloc))))
)