From 79aba5942ad3ae6b4ad79e9ca49f5de87280d877 Mon Sep 17 00:00:00 2001 From: Daniele Cesarini Date: Mon, 11 Oct 2021 16:09:39 +0200 Subject: Update of siesta libs (#26489) --- .../repos/builtin/packages/libgridxc/package.py | 46 +++++++++++++++++++--- .../repos/builtin/packages/libpsml/package.py | 30 ++++++++++++++ var/spack/repos/builtin/packages/xmlf90/package.py | 9 ++++- 3 files changed, 78 insertions(+), 7 deletions(-) create mode 100644 var/spack/repos/builtin/packages/libpsml/package.py diff --git a/var/spack/repos/builtin/packages/libgridxc/package.py b/var/spack/repos/builtin/packages/libgridxc/package.py index 432cd29d6f..98481d459f 100644 --- a/var/spack/repos/builtin/packages/libgridxc/package.py +++ b/var/spack/repos/builtin/packages/libgridxc/package.py @@ -3,6 +3,8 @@ # # SPDX-License-Identifier: (Apache-2.0 OR MIT) +import os + from spack import * @@ -10,12 +12,26 @@ class Libgridxc(Package): """A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom) or periodic systems.""" - homepage = "https://launchpad.net/libgridxc" - url = "https://launchpad.net/libgridxc/trunk/0.7/+download/libgridxc-0.7.6.tgz" + homepage = "https://gitlab.com/siesta-project/libraries/libgridxc" + git = "https://gitlab.com/siesta-project/libraries/libgridxc.git" + url = "https://gitlab.com/siesta-project/libraries/libgridxc/-/archive/libgridxc-0.9.6/libgridxc-libgridxc-0.9.6.tar.gz" + + version('0.9.6', sha256='3b89ccc02d65729ea2d7cb291ae1d9b53acd65c1fd144e8846362cffb71b114a') + version('0.9.5', sha256='98aa34dbaffe360ff332606eebb7c842994244a3114015d89c5a3850298c40aa') + version('0.9.1', sha256='346735e30dd3a4099532a985b7a491f6d2b882954a527bdac655d87232be5341') + version('0.8.5', sha256='af293be83d85908231aba9074f2b51545457bc7fce87fab9f72010a10f0028a6') + version('0.8.4', sha256='b4f2f4af1f0c98b9e82505b99924da16e8c7719dd3e3e95f1d16e504b43944ce') + version('0.8.3', sha256='01643c2e009474d4eb1f945f7e506f465bf0378d19e56028bc4a9af56ab0b1f3') + version('0.8.0', sha256='ff89b3302f850d1d9f651951e4ade20dfa4c71c809a2d86382c6797392064c9c') + version('0.7.6', sha256='058b80f40c85997eea0eae3f15b7cc8105f817e59564106308b22f57a03b216b') - version('0.7.6', sha256='ecf88ea68b9dbbdae3e86c8d598aee63b134f2f2d0e879fdedc06544b8267b91') + depends_on('autoconf@2.69:', type='build') + depends_on('automake@1.14:', type='build') + depends_on('libtool@2.4.2:', type='build') + depends_on('m4', type='build') + depends_on('libxc@:4.3.4', when='@0.8.0:') - phases = ['configure', 'install'] + phases = ['configure', 'build', 'install'] def configure(self, spec, prefix): sh = which('sh') @@ -23,6 +39,24 @@ class Libgridxc(Package): sh('../src/config.sh') copy('../extra/fortran.mk', 'fortran.mk') - def install(self, spec, prefix): + def build(self, spec, prefix): with working_dir('build'): - make('PREFIX=%s' % self.prefix, 'FC=fc') + if self.version < Version('0.8.0'): + make('PREFIX=%s' % self.prefix, + 'FC=fc', + parallel=False) + else: + make('PREFIX=%s' % self.prefix, + 'FC=fc', + 'WITH_LIBXC=1', + 'LIBXC_ROOT=%s' % self.spec['libxc'].prefix, + parallel=False) + + def install(self, spec, prefix): + mkdirp(join_path(self.prefix, 'share', 'org.siesta-project')) + install(join_path(self.prefix, 'gridxc.mk'), + join_path(self.prefix, 'share', 'org.siesta-project', 'gridxc.mk')) + os.remove(join_path(self.prefix, 'gridxc.mk')) + install(join_path(self.prefix, 'libxc.mk'), + join_path(self.prefix, 'share', 'org.siesta-project', 'libxc.mk')) + os.remove(join_path(self.prefix, 'libxc.mk')) diff --git a/var/spack/repos/builtin/packages/libpsml/package.py b/var/spack/repos/builtin/packages/libpsml/package.py new file mode 100644 index 0000000000..ddad13b4ff --- /dev/null +++ b/var/spack/repos/builtin/packages/libpsml/package.py @@ -0,0 +1,30 @@ +# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack import * + + +class Libpsml(AutotoolsPackage): + """libPSML is a library to handle pseudopotentials in PSML format.""" + + homepage = "https://gitlab.com/siesta-project/libraries/libpsml" + git = "https://gitlab.com/siesta-project/libraries/libpsml.git" + url = "https://gitlab.com/siesta-project/libraries/libpsml/-/archive/libpsml-1.1.10/libpsml-libpsml-1.1.10.tar.gz" + + version('1.1.10', sha256='ba87ece7d443a42a5db3a119c555a29a391a060dd6f3f5039a2c6ea248b7fe84') + version('1.1.9', sha256='04b8de33c555ae94a790116cd3cf7b6c9e8ec9a018562edff544a2e04876cf0c') + version('1.1.8', sha256='77498783be1bc7006819f36c42477b5913464b8c660203f7d6b7f7e25aa29145') + version('1.1.7', sha256='b3f5431fd3965b66fe01b899c0c3ef73d9f969d67329cd1f5aba84fb056b5dd1') + version('1.1.6', sha256='521647dbd945b208e5d468fceeb2bc397737d9a659e2c7549597bf4eb29f60df') + + depends_on('autoconf@2.69:', type='build') + depends_on('automake@1.14:', type='build') + depends_on('libtool@2.4.2:', type='build') + depends_on('m4', type='build') + depends_on('xmlf90') + + def configure_args(self): + return ['--with-xmlf90=%s' % self.spec['xmlf90'].prefix] diff --git a/var/spack/repos/builtin/packages/xmlf90/package.py b/var/spack/repos/builtin/packages/xmlf90/package.py index 63abdfa453..04e2c1784b 100644 --- a/var/spack/repos/builtin/packages/xmlf90/package.py +++ b/var/spack/repos/builtin/packages/xmlf90/package.py @@ -11,8 +11,10 @@ class Xmlf90(AutotoolsPackage): """xmlf90 is a suite of libraries to handle XML in Fortran.""" homepage = "https://launchpad.net/xmlf90" - url = "https://launchpad.net/xmlf90/trunk/1.5/+download/xmlf90-1.5.2.tgz" + url = "https://launchpad.net/xmlf90/trunk/1.5/+download/xmlf90-1.5.4.tar.gz" + version('1.5.4', sha256='a0b1324ff224d5b5ad1127a6ad4f90979f6b127f1a517f98253eea377237bbe4') + version('1.5.3', sha256='a5378a5d9df4b617f51382092999eb0f20fa1a90ab49afbccfd80aa51650d27c') version('1.5.2', sha256='666694db793828d1d1e9aea665f75c75ee21772693465a88b43e6370862abfa6') depends_on('autoconf@2.69:', type='build') @@ -20,6 +22,11 @@ class Xmlf90(AutotoolsPackage): depends_on('libtool@2.4.2:', type='build') depends_on('m4', type='build') + def url_for_version(self, version): + url = 'https://launchpad.net/xmlf90/trunk/{0}/+download/xmlf90-{1}.tar.gz' + return url.format(version.up_to(2), version) + + @when('@1.5.2') def autoreconf(self, spec, prefix): sh = which('sh') sh('autogen.sh') -- cgit v1.2.3-70-g09d2