gnu: Add ELPA.

* gnu/packages/maths.scm (elpa, elpa-openmpi): New variables.
master
Eric Bavier 2018-09-14 11:53:50 -05:00 committed by Eric Bavier
parent aa94524052
commit 6d433d6ef7
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1 changed files with 91 additions and 1 deletions

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@ -2,7 +2,7 @@
;;; Copyright © 2013, 2014, 2015, 2016 Andreas Enge <andreas@enge.fr>
;;; Copyright © 2013 Nikita Karetnikov <nikita@karetnikov.org>
;;; Copyright © 2014, 2016, 2017 John Darrington <jmd@gnu.org>
;;; Copyright © 2014, 2015, 2016, 2017, 2018 Eric Bavier <bavier@member.fsf.org>
;;; Copyright © 2014, 2015, 2016, 2017, 2018, 2019 Eric Bavier <bavier@member.fsf.org>
;;; Copyright © 2014 Federico Beffa <beffa@fbengineering.ch>
;;; Copyright © 2014 Mathieu Lirzin <mathieu.lirzin@openmailbox.org>
;;; Copyright © 2015, 2016, 2017, 2018, 2019 Ricardo Wurmus <rekado@elephly.net>
@ -3974,6 +3974,96 @@ as equations, scalars, vectors, and matrices.")
theories} (SMT) solver. It provides a C/C++ API, as well as Python bindings.")
(license license:expat)))
(define-public elpa
(package
(name "elpa")
(version "2018.11.001")
(source (origin
(method url-fetch)
(uri (string-append "http://elpa.mpcdf.mpg.de/html/Releases/"
version "/elpa-" version ".tar.gz"))
(sha256
(base32
"05hv3v5i6xmziaizw350ff72y1c3k662r85fm3xfdrkclj5zw9yc"))))
(build-system gnu-build-system)
(native-inputs
`(("fortran" ,gfortran)
("perl" ,perl))) ;for configure and deps
(inputs
`(("blas" ,openblas)))
(arguments
`(#:configure-flags
`("--enable-openmp"
"--with-mpi=no"
;; ELPA unfortunately does not support runtime dispatch, so we can
;; only enable the "generic" kernels. See the "Cross compilation"
;; section of INSTALL.md.
"--enable-generic"
"--disable-sse" "--disable-sse-assembly" ;Require SSE3
"--disable-avx" "--disable-avx2" "--disable-avx512"
,(string-append "CFLAGS=-O3 "
"-funsafe-loop-optimizations -funsafe-math-optimizations "
"-ftree-vect-loop-version -ftree-vectorize "
,(let ((system (or (%current-target-system)
(%current-system))))
(cond
((or (string-prefix? "x86_64" system)
(string-prefix? "i686" system))
"-msse2")
(else "")))))
#:parallel-tests? #f ;tests are multi-threaded, via BLAS
#:phases
(modify-phases %standard-phases
(add-before 'configure 'patch-header-generation
(lambda _
(substitute* "configure"
(("^ *make.*top_srcdir=\"\\$srcdir\"" &)
(string-append & " CPP=\"$CPP\"")))
#t))
(add-before 'check 'setup-tests
(lambda _
;; Decrease test time and RAM use by computing fewer eigenvalues.
;; The flags are (MATRIX-SIZE, EIGENVALUES, BLOCK-SIZE), where
;; the default is (500, 250, 16) for C tests and (5000, 150, 16)
;; for Fortran. This also causes several tests to pass that
;; otherwise would otherwise fail with matrix size 5000; possibly
;; due to floating point tolerances that are too tight.
(setenv "TEST_FLAGS" "1500 50 16") ;from elpa.spec
(setenv "OMP_NUM_THREADS" (number->string (parallel-job-count)))
(substitute* "Makefile"
;; Test scripts are generated, patch the shebang
(("#!/bin/bash") (string-append "#!" (which "sh"))))
#t)))))
(home-page "http://elpa.mpcdf.mpg.de")
(synopsis "Eigenvalue solvers for symmetric matrices")
(description
"The ELPA library provides efficient and scalable direct eigensolvers for
symmetric matrices.")
(license license:lgpl3)))
(define-public elpa-openmpi
(package (inherit elpa)
(name "elpa-openmpi")
(inputs
`(("mpi" ,openmpi)
("scalapack" ,scalapack)
,@(package-inputs elpa)))
(arguments
(substitute-keyword-arguments (package-arguments elpa)
((#:configure-flags cf '())
`(cons "--with-mpi=yes" (delete "--with-mpi=no" ,cf)))
((#:phases phases '%standard-phases)
`(modify-phases ,phases
(add-before 'check 'mpi-setup
(lambda _
;; Tests use 2 mpi tasks by default, use our remaining build
;; cores as OpenMP threads.
(setenv "OMP_NUM_THREADS" (number->string
(max (quotient (parallel-job-count) 2)
1)))
(,%openmpi-setup)))))))
(synopsis "Eigenvalue solvers for symmetric matrices (with MPI support)")))
(define-public elemental
(package
(name "elemental")