diff options
Diffstat (limited to 'gnu/packages')
| -rw-r--r-- | gnu/packages/chemistry.scm | 94 |
1 files changed, 46 insertions, 48 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 33c15dbacc..065d75da6e 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -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") |