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gnu: gromacs: Remove input labels and use gexps. 

* gnu/packages/chemistry.scm (gromacs)[arguments]: Turn into gexps.
[native-inputs]: Remove labels.  Remove (package-source googletest).
Ludovic Courtès 2023-01-10 10:53:20 +01:00 committed by Ludovic Courtès
parent 7934e9c556
commit 04bf1d9634
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GPG Key ID: 090B11993D9AEBB5
1 changed files with 46 additions and 48 deletions
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gnu/packages/chemistry.scm
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@ -370,55 +370,53 @@ stored with user-specified precision.")
(patches (search-patches "gromacs-tinyxml2.patch"))))
(build-system cmake-build-system)
(arguments
`(#: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_EXTERNAL_TINYXML2=on"
(string-append "-DTinyXML2_DIR="
(assoc-ref %build-inputs "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 (assoc-ref inputs "googletest-source")
"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()"))
#t)))))
(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_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()")))))))
(native-inputs
`(("doxygen" ,doxygen)
("googletest-source" ,(package-source googletest))
("graphviz" ,graphviz)
("pkg-config" ,pkg-config)
("python" ,python)
("python-pygments" ,python-pygments)
("python-sphinx" ,python-sphinx)))
(list doxygen
graphviz
pkg-config
python
python-pygments
python-sphinx))
(inputs
(list fftwf
`(,hwloc-2 "lib")