diff --git a/glicid/packages/chemistry.scm b/glicid/packages/chemistry.scm deleted file mode 100644 index 3f7c6bf..0000000 --- a/glicid/packages/chemistry.scm +++ /dev/null @@ -1,81 +0,0 @@ -#! - -(define-module (glicid 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 (non-free cuda) -) - -(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_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)))) -) - -!# \ No newline at end of file