mirror of
https://gitlab.univ-nantes.fr/glicid-public/glicid-non-free.git
synced 2025-04-28 17:28:35 +02:00
81 lines
3.5 KiB
Scheme
81 lines
3.5 KiB
Scheme
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#!
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(define-module (glicid packages chemistry)
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#:use-module (guix packages)
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#:use-module (guix download)
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#:use-module (guix gexp)
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#:use-module (guix utils)
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#:use-module (guix build-system cmake)
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#:use-module ((guix licenses) #:prefix license:)
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#:use-module (gnu packages)
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#:use-module (gnu packages algebra)
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#:use-module (gnu packages mpi)
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#:use-module (gnu packages maths)
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#:use-module (gnu packages perl)
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#:use-module (gnu packages xml)
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#:use-module (gnu packages chemistry)
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#:use-module (gnu packages documentation)
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#:use-module (gnu packages graphviz)
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#:use-module (gnu packages pkg-config)
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#:use-module (gnu packages python)
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#:use-module (gnu packages python-xyz)
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#:use-module (gnu packages sphinx)
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#:use-module (gnu packages check)
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#:use-module (gnu packages gcc)
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#:use-module (non-free cuda)
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)
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(define-public gromacs+cuda
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(package
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(inherit gromacs)
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(name "gromacs+cuda")
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(arguments
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(list #:configure-flags
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#~(list "-DGMX_DEVELOPER_BUILD=on" ; Needed to run tests
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;; Unbundling
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"-DGMX_USE_LMFIT=EXTERNAL"
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"-DGMX_BUILD_OWN_FFTW=off"
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"-DGMX_EXTERNAL_BLAS=on"
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"-DGMX_EXTERNAL_LAPACK=on"
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"-DGMX_EXTERNAL_TNG=on"
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"-DGMX_EXTERNAL_ZLIB=on"
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"-DGMX_GPU=CUDA"
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(string-append "-DCUDA_TOOLKIT_ROOT_DIR=" #$(this-package-input "cuda-toolkit"))
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"-DGMX_EXTERNAL_TINYXML2=on"
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(string-append "-DTinyXML2_DIR="
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#$(this-package-input "tinyxml2"))
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;; Workaround for cmake/FindSphinx.cmake version parsing that does
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;; not understand the guix-wrapped `sphinx-build --version' answer
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(string-append "-DSPHINX_EXECUTABLE_VERSION="
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#$(package-version python-sphinx)))
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#:phases
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#~(modify-phases %standard-phases
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(add-after 'unpack 'fixes
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(lambda* (#:key inputs #:allow-other-keys)
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;; Still bundled: part of gromacs, source behind registration
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;; but free software anyways
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;;(delete-file-recursively "src/external/vmd_molfile")
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;; Still bundled: threads-based OpenMPI-compatible fallback
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;; designed to be bundled like that
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;;(delete-file-recursively "src/external/thread_mpi")
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;; Unbundling
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(delete-file-recursively "src/external/lmfit")
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(delete-file-recursively "src/external/clFFT")
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(delete-file-recursively "src/external/fftpack")
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(delete-file-recursively "src/external/build-fftw")
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(delete-file-recursively "src/external/tng_io")
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(delete-file-recursively "src/external/tinyxml2")
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(delete-file-recursively "src/external/googletest")
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(copy-recursively #$(package-source googletest)
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"src/external/googletest")
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;; This test warns about the build host hardware, disable
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(substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
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(("TEST\\(HardwareTopologyTest, HwlocExecute\\)")
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"void __guix_disabled()")))))))
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(propagated-inputs
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(modify-inputs (package-propagated-inputs gromacs)
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(append cuda hwloc))))
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)
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!#
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