mirror of https://github.com/TREX-CoE/qmckl.git
119 lines
3.8 KiB
Scheme
119 lines
3.8 KiB
Scheme
(define-module (qmckl)
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#:use-module (guix packages)
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#:use-module (gnu packages autotools)
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#:use-module (gnu packages pkg-config)
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#:use-module (gnu packages gcc)
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#:use-module (gnu packages maths) ;; contains blas, lapack, hdf5
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#:use-module (trexio) ;; custom trexio module, has to be provided via the -L command line option
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#:use-module (guix download)
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#:use-module (guix build-system gnu)
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#:use-module (guix licenses)
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;; the modules below are additional requirements for building the dev version
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#:use-module (guix git-download)
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#:use-module (gnu packages python)
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#:use-module (gnu packages emacs)
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#:use-module (gnu packages swig)
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#:use-module (gnu packages m4))
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(define-public qmckl-hpc-0.2.1
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(package
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(name "qmckl-hpc")
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(version "0.2.1")
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(source (origin
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(method url-fetch)
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(uri (string-append "https://github.com/TREX-CoE/qmckl/releases/download/v" version
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"/qmckl-" version
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".tar.gz"))
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(sha256
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(base32
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;; the hash below is produced by guix download <url>
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"18100fd4vp41saxiji734mq5lckjplbnmm1nz29da4azhxzbzki9"
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))))
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(build-system gnu-build-system)
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(arguments
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'(#:configure-flags
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'("--enable-silent-rules"
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"--enable-hpc"
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"--with-openmp")))
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(inputs
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`(("trexio", trexio)
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("gfortran", gfortran)
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("openblas", openblas)
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("lapack", lapack)
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))
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(synopsis "QMCkl: Quantum Monte Carlo Kernel Library")
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(description "The main QMC algorithms are exposed in a simple language and provided a standard API
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and tests to enable the development of high-performance QMCkl implementations taking
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advantage of modern hardware.")
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(home-page "https://trex-coe.github.io/qmckl/index.html")
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(license bsd-3)))
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;; Guix does not copy the .git folder so relying on it's presence is a bad practice !
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(define-public qmckl-dev
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(let ((commit "26f8a1b906c329fa92adc2480e1769b8a90347de")
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(revision "1"))
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(package
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(name "qmckl-dev")
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(version (git-version "0.2.2" revision commit))
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(source (origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/TREX-CoE/qmckl")
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(commit commit)
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(recursive? #t))) ;; tried recursive to get htmlize - fails !
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(file-name (git-file-name name version))
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(sha256
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(base32
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;; the hash below is produced by `guix hash -rx .`
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"0px3880bnciky8mwivll56108j9ncxri3ic2bhavcwn1z12z7lcb"
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))))
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(build-system gnu-build-system)
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(arguments
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'(#:configure-flags
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'("--enable-hpc"
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"--with-openmp")
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;; ignoring make errors is a hack for the build to pass
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;; #:make-flags '("-i")))
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#:phases
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;; this is a workaround to activate QMCKL_DEVEL mode
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(modify-phases %standard-phases
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(add-after 'unpack 'set_devel
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(lambda _
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(mkdir-p ".git")))
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)))
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(inputs
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`(("trexio", trexio)
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("gfortran", gfortran)
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("openblas", openblas)
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("lapack", lapack)
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("python", python-wrapper)
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("emacs", emacs)
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))
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;; these inputs are required for autogen.sh to work properly
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(native-inputs
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`(("autoconf", autoconf)
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("automake", automake)
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("libtool", libtool)
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("pkg-config", pkg-config)
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("swig", swig)
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("m4", m4)
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))
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(synopsis "QMCkl: Quantum Monte Carlo Kernel Library")
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(description "The main QMC algorithms are exposed in a simple language and provided a standard API
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and tests to enable the development of high-performance QMCkl implementations taking
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advantage of modern hardware.")
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(home-page "https://trex-coe.github.io/qmckl/index.html")
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(license bsd-3))))
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(define-public qmckl
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;; Default version of QMCkl - change this to benchmark installation from Git
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;; qmckl-dev)
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qmckl-hpc-0.2.1)
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;; return qmckl variable so that `quix package -f qmckl.scm` works
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qmckl
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