qmckl/tools/qmckl.scm

(define-module (qmckl)
  #:use-module (guix packages)
  #:use-module (gnu packages autotools)
  #:use-module (gnu packages pkg-config)
  #:use-module (gnu packages gcc)
  #:use-module (gnu packages maths)   ;; contains blas, lapack, hdf5
  #:use-module (trexio)               ;; custom trexio module, has to be provided via the -L command line option
  #:use-module (guix download)
  #:use-module (guix build-system gnu)
  #:use-module (guix licenses)
  ;; the modules below are additional requirements for building the dev version
  #:use-module (guix git-download)
  #:use-module (gnu packages python)
  #:use-module (gnu packages emacs)
  #:use-module (gnu packages swig)
  #:use-module (gnu packages m4))


(define-public qmckl-hpc-0.2.1
  (package
    (name "qmckl-hpc")
    (version "0.2.1")
    (source (origin
              (method url-fetch)
              (uri (string-append "https://github.com/TREX-CoE/qmckl/releases/download/v" version
				  "/qmckl-" version 
                                  ".tar.gz"))
              (sha256
               (base32
		;; the hash below is produced by guix download <url>
		"18100fd4vp41saxiji734mq5lckjplbnmm1nz29da4azhxzbzki9"
                ))))
    (build-system gnu-build-system)
    (arguments 
      '(#:configure-flags 
	'("--enable-silent-rules"
	  "--enable-hpc" 
	  "--with-openmp")))
    (inputs 
      `(("trexio", trexio) 
	("gfortran", gfortran)
	("openblas", openblas)
	("lapack", lapack)
	))
    (synopsis "QMCkl: Quantum Monte Carlo Kernel Library")
    (description "The main QMC algorithms are exposed in a simple language and provided a standard API 
		 and tests to enable the development of high-performance QMCkl implementations taking 
		 advantage of modern hardware.")
    (home-page "https://trex-coe.github.io/qmckl/index.html")
    (license bsd-3)))


;; Guix does not copy the .git folder so relying on it's presence is a bad practice !
(define-public qmckl-dev
  (let ((commit "26f8a1b906c329fa92adc2480e1769b8a90347de")
	(revision "1"))
  (package
    (name "qmckl-dev")
    (version (git-version "0.2.2" revision commit))
    (source (origin
              (method git-fetch)
              (uri (git-reference
		     (url "https://github.com/TREX-CoE/qmckl")
		     (commit commit)
		     (recursive? #t))) ;; tried recursive to get htmlize - fails !
              (file-name (git-file-name name version))
              (sha256
               (base32
		;; the hash below is produced by `guix hash -rx .`
		"0px3880bnciky8mwivll56108j9ncxri3ic2bhavcwn1z12z7lcb"
                ))))
    (build-system gnu-build-system)
    (arguments 
      '(#:configure-flags 
	'("--enable-hpc"
	  "--with-openmp")
	;; ignoring make errors is a hack for the build to pass
	;; #:make-flags '("-i")))
	#:phases
	;; this is a workaround to activate QMCKL_DEVEL mode
	(modify-phases %standard-phases
	  (add-after 'unpack 'set_devel 
	    (lambda _ 
	      (mkdir-p ".git")))
	)))
    (inputs
      `(("trexio", trexio) 
	("gfortran", gfortran)
	("openblas", openblas)
	("lapack", lapack)
	("python", python-wrapper)
	("emacs", emacs)
	))
      ;; these inputs are required for autogen.sh to work properly
    (native-inputs
      `(("autoconf", autoconf) 
	("automake", automake)
	("libtool", libtool)
	("pkg-config", pkg-config)
	("swig", swig)
	("m4", m4)
	))
    (synopsis "QMCkl: Quantum Monte Carlo Kernel Library")
    (description "The main QMC algorithms are exposed in a simple language and provided a standard API 
		 and tests to enable the development of high-performance QMCkl implementations taking 
		 advantage of modern hardware.")
    (home-page "https://trex-coe.github.io/qmckl/index.html")
    (license bsd-3))))


(define-public qmckl
  ;; Default version of QMCkl - change this to benchmark installation from Git
  ;; qmckl-dev)
  qmckl-hpc-0.2.1)

;; return qmckl variable so that `quix package -f qmckl.scm` works
qmckl