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authorMichael Kuron <mkuron@users.noreply.github.com>2018-01-03 03:32:37 +0100
committerAdam J. Stewart <ajstewart426@gmail.com>2018-01-02 20:32:37 -0600
commit2c5c7a37cb5ca00b9f9e84012dad660ad9441b99 (patch)
tree3a4b01f00d9eb7d0f4f08fc62ce220af6914a540
parentea6b6ef1ff406bf7eb8d99d0877ebd3d3514741d (diff)
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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
-rw-r--r--var/spack/repos/builtin/packages/atom-dft/package.py53
-rw-r--r--var/spack/repos/builtin/packages/libgridxc/package.py49
-rw-r--r--var/spack/repos/builtin/packages/xmlf90/package.py54
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)