openmpi-glicid+cuda

glicid-tainted/packages/chemistry.scm

@@ -265,6 +265,71 @@ hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and
  )
 )
 
+(define-public gromacs-upstream+cuda-v3-2300
+ (package
+  (inherit gromacs-upstream+cuda-v2-2300)
+  (name "gromacs-upstream+cuda-v3")
+    (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_HWLOC=ON"
+	           "-DGMX_MPI=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"))
+		   "-DGMX_USE_CUFFTMP=on"
+                   (string-append "-DcuFFTMp_ROOT=" #$(this-package-input "cuda-toolkit"))
+                   ;; Workaround for cmake/FindSphinx.cmake version parsing that does
+                   ;; not understand the guix-wrapped `sphinx-build --version' answer
+                   (string-append "-DSPHINX_EXECUTABLE_VERSION="
+                                  #$(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()"))
+	           (substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
+                     (("TEST\\(HardwareTopologyTest, NumaCacheSelfconsistency\\)")
+                      "void __guix_disabledv2()")) ;; really not sure it's the best way…
+
+
+
+
+		   )))))
+
+    (inputs
+         (modify-inputs (package-inputs gromacs)
+              (append cuda 
+hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and tests use it !
+)))))
 
 (define-public gromacs-upstream gromacs-upstream-2300)
 (define-public gromacs-upstream+cuda gromacs-upstream+cuda-2300)
@@ -272,4 +337,4 @@ hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and
 
 
 
-;gromacs-upstream+cuda-v2
+gromacs-upstream+cuda-v3-2300

glicid-tainted/packages/staging.scm

@@ -17,6 +17,11 @@
   #:use-module (gnu packages geo)
   #:use-module (gnu packages python-check)
   #:use-module (guix-science-nonfree packages machine-learning)
+  #:use-module (glicid packages mpi)
+  #:use-module (guix-science-nonfree packages linux)
+  #:use-module (guix-science-nonfree packages cuda)
+  #:use-module (guix utils)
+
 
 )
 
@@ -205,3 +210,24 @@
 !#
 
 
+(define-public openmpi-glicid+cuda
+ (package
+  (inherit openmpi-glicid)
+  (name "openmpi-glicid+cuda")
+  (arguments
+
+   (substitute-keyword-arguments (package-arguments openmpi-glicid)
+       ((#:configure-flags flags #~'())
+        #~(append (list (string-append "--with-cuda="
+                                       #$(this-package-input "cuda-toolkit"))
+                        "--enable-mpi-ext=cuda")
+                  #$flags))))
+    (inputs (modify-inputs (package-inputs openmpi-glicid)
+              (append cuda)
+              (replace "psm2-upstream" psm2-cuda))) ; todo : psm2-upstream
+    (synopsis "MPI-3 implementation, with CUDA support"))
+
+
+)
+
+;openmpi-glicid+cuda