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author | Michael Kuron <mkuron@users.noreply.github.com> | 2018-01-03 03:32:37 +0100 |
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committer | Adam J. Stewart <ajstewart426@gmail.com> | 2018-01-02 20:32:37 -0600 |
commit | 2c5c7a37cb5ca00b9f9e84012dad660ad9441b99 (patch) | |
tree | 3a4b01f00d9eb7d0f4f08fc62ce220af6914a540 /var | |
parent | ea6b6ef1ff406bf7eb8d99d0877ebd3d3514741d (diff) | |
download | spack-2c5c7a37cb5ca00b9f9e84012dad660ad9441b99.tar.gz spack-2c5c7a37cb5ca00b9f9e84012dad660ad9441b99.tar.bz2 spack-2c5c7a37cb5ca00b9f9e84012dad660ad9441b99.tar.xz spack-2c5c7a37cb5ca00b9f9e84012dad660ad9441b99.zip |
atom-dft: new package plus dependencies (#6653)
* atom-dft: new package plus dependencies
* Indentation fix
* Use the compiler wrappers
* Pass variables instead of using FileFilter
Diffstat (limited to 'var')
-rw-r--r-- | var/spack/repos/builtin/packages/atom-dft/package.py | 53 | ||||
-rw-r--r-- | var/spack/repos/builtin/packages/libgridxc/package.py | 49 | ||||
-rw-r--r-- | var/spack/repos/builtin/packages/xmlf90/package.py | 54 |
3 files changed, 156 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/atom-dft/package.py b/var/spack/repos/builtin/packages/atom-dft/package.py new file mode 100644 index 0000000000..d6e8d5ab15 --- /dev/null +++ b/var/spack/repos/builtin/packages/atom-dft/package.py @@ -0,0 +1,53 @@ +############################################################################## +# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/spack/spack +# Please also see the NOTICE and LICENSE files for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * +import shutil + + +class AtomDft(MakefilePackage): + """ATOM is a program for DFT calculations in atoms and pseudopotential + generation.""" + + homepage = "https://departments.icmab.es/leem/siesta/Pseudopotentials/" + url = "https://departments.icmab.es/leem/siesta/Pseudopotentials/Code/atom-4.2.6.tgz" + + version('4.2.6', 'c0c80cf349f951601942ed6c7cb0256b') + + depends_on('libgridxc') + depends_on('xmlf90') + + def edit(self, spec, prefix): + shutil.copyfile('arch.make.sample', 'arch.make') + + @property + def build_targets(self): + return ['XMLF90_ROOT=%s' % self.spec['xmlf90'].prefix, + 'GRIDXC_ROOT=%s' % self.spec['libgridxc'].prefix, + 'FC=fc'] + + def install(self, spec, prefix): + mkdir(prefix.bin) + install('atm', prefix.bin) diff --git a/var/spack/repos/builtin/packages/libgridxc/package.py b/var/spack/repos/builtin/packages/libgridxc/package.py new file mode 100644 index 0000000000..63b119a408 --- /dev/null +++ b/var/spack/repos/builtin/packages/libgridxc/package.py @@ -0,0 +1,49 @@ +############################################################################## +# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/spack/spack +# Please also see the NOTICE and LICENSE files for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * +import shutil + + +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" + + version('0.7.6', 'a593f845d7565a168f1cf515a0a89879') + + phases = ['configure', 'install'] + + def configure(self, spec, prefix): + sh = which('sh') + with working_dir('build', create=True): + sh('../src/config.sh') + shutil.copyfile('../extra/fortran.mk', 'fortran.mk') + + def install(self, spec, prefix): + with working_dir('build'): + make('PREFIX=%s' % self.prefix, 'FC=fc') diff --git a/var/spack/repos/builtin/packages/xmlf90/package.py b/var/spack/repos/builtin/packages/xmlf90/package.py new file mode 100644 index 0000000000..07f554eeca --- /dev/null +++ b/var/spack/repos/builtin/packages/xmlf90/package.py @@ -0,0 +1,54 @@ +############################################################################## +# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/spack/spack +# Please also see the NOTICE and LICENSE files for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +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" + + version('1.5.2', '324fdcba7dafce83db26e72aab9f6656') + + 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') + + def autoreconf(self, spec, prefix): + sh = which('sh') + sh('autogen.sh') + + def configure_args(self): + if self.spec.satisfies('%gcc'): + return ['FCFLAGS=-ffree-line-length-none'] + return [] + + @run_after('install') + def fix_mk(self): + install(join_path(self.prefix, 'share', 'org.siesta-project', + 'xmlf90.mk'), prefix) |