Add manifests for Guix packages

2024-12-22 04:14:49 +01:00 · 2022-07-27 20:57:20 +02:00 · 2022-07-27 20:57:20 +02:00 · fe9050c29b
commit fe9050c29b
parent b33d6e523d
1 changed files with 117 additions and 0 deletions
--- a/tools/qmckl.scm
+++ b/tools/qmckl.scm
@ -0,0 +1,117 @@
+(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 -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 version-control) ;; this is ONLY needed for cloning the htmlize.el, better to avoid it
+  #:use-module (gnu packages python)
+  #:use-module (gnu packages emacs)
+  #: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-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)))
+
+
+;; build and installation of this still fails due to some bugs in the tools/build_makefile.py script
+;; which fails to parse the git tree
+;; Guix does not copy .git folder into the source directory during unpack phase !
+(define-public qmckl-master
+  (let ((commit "b33d6e523da8528a824bac8bc46a62a79d0dd846")
+	(revision "1"))
+  (package
+    (name "qmckl-master")
+    (version (git-version "0.2.3" 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 .`
+		"1a46s14vki0mhx3g5xclhqllkfw3gc0y583a7la1s7ixm5f7zvim"
+                ))))
+    (build-system gnu-build-system)
+    (arguments 
+      '(#:configure-flags '("--with-openmp")
+	;; ignoring make errors while building htmlized docs is important 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)
+	("git", git) ;; this is ONLY needed for cloning the htmlize.el, better to avoid it
+	("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-hpc-0.2.1)
+
+
+;; return qmckl variable so that `quix package -f qmckl.scm` works
+qmckl