diff --git a/.gitignore b/.gitignore
index f25ac615faf6e8d7efd6861ef9384a82634fcfb2..a451f9e14ee1d1267ae70a35940311facbeb6ec9 100644
--- a/.gitignore
+++ b/.gitignore
@@ -15,6 +15,7 @@
/share/spack/modules
/share/spack/lmod
/TAGS
+*.swp
/htmlcov
.coverage
#*
diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..76fa044982dd62dea456f5676fd2a5f5198c1668
--- /dev/null
+++ b/var/spack/repos/builtin/packages/abinit/package.py
@@ -0,0 +1,175 @@
+##############################################################################
+# Copyright (c) 2013-2016, 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/llnl/spack
+# Please also see the LICENSE file 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
+##############################################################################
+#
+# Author: Matteo Giantomassi <matteo.giantomassiNOSPAM AT uclouvain.be>
+# Date: October 11, 2016
+
+from spack import *
+
+
+class Abinit(Package):
+ """ABINIT is a package whose main program allows one to find the total
+ energy, charge density and electronic structure of systems made of
+ electrons and nuclei (molecules and periodic solids) within
+ Density Functional Theory (DFT), using pseudopotentials and a planewave
+ or wavelet basis. ABINIT also includes options to optimize the geometry
+ according to the DFT forces and stresses, or to perform molecular dynamics
+ simulations using these forces, or to generate dynamical matrices,
+ Born effective charges, and dielectric tensors, based on Density-Functional
+ Perturbation Theory, and many more properties. Excited states can be
+ computed within the Many-Body Perturbation Theory (the GW approximation and
+ the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
+ (for molecules). In addition to the main ABINIT code, different utility
+ programs are provided.
+ """
+
+ homepage = "http://www.abinit.org"
+ url = "http://ftp.abinit.org/abinit-8.0.8b.tar.gz"
+
+ # Versions before 8.0.8b are not supported.
+ version("8.0.8b", "abc9e303bfa7f9f43f95598f87d84d5d")
+
+ variant('mpi', default=True,
+ description='Builds with MPI support. Requires MPI2+')
+ variant('openmp', default=False,
+ description='Enables OpenMP threads. Use threaded FFTW3')
+ variant('scalapack', default=False,
+ description='Enables scalapack support. Requires MPI')
+ # variant('elpa', default=False,
+ # description='Uses elpa instead of scalapack. Requires MPI')
+
+ # TODO: To be tested.
+ # It was working before the last `git pull` but now all tests crash.
+ # For the time being, the default is netcdf3 and the internal fallbacks
+ variant('hdf5', default=False,
+ description='Enables HDF5+Netcdf4 with MPI. WARNING: experimental')
+
+ # Add dependencies
+ # currently one cannot forward options to virtual packages, see #1712.
+ # depends_on("blas", when="~openmp")
+ # depends_on("blas+openmp", when="+openmp")
+ depends_on('blas')
+ depends_on("lapack")
+
+ # Require MPI2+
+ depends_on("mpi@2:", when="+mpi")
+
+ depends_on("scalapack", when="+scalapack+mpi")
+ # depends_on("elpa", when="+elpa+mpi~openmp")
+ # depends_on("elpa+openmp", when="+elpa+mpi+openmp")
+
+ depends_on("fftw+float", when="~openmp")
+ depends_on("fftw+float+openmp", when="+openmp")
+
+ depends_on("netcdf-fortran", when="+hdf5")
+ depends_on("hdf5+mpi", when='+mpi+hdf5') # required for NetCDF-4 support
+
+ # pin libxc version
+ depends_on("libxc@2.2.1")
+
+ def validate(self, spec):
+ """
+ Checks if incompatible variants have been activated at the same time
+
+ :param spec: spec of the package
+ :raises RuntimeError: in case of inconsistencies
+ """
+ error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
+
+ if '+scalapack' in spec and '~mpi' in spec:
+ raise RuntimeError(error.format(variant='scalapack'))
+
+ if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
+ raise RuntimeError(error.format(variant='elpa'))
+
+ def install(self, spec, prefix):
+ self.validate(spec)
+
+ options = ['--prefix=%s' % prefix]
+ oapp = options.append
+
+ if '+mpi' in spec:
+ # MPI version:
+ # let the configure script auto-detect MPI support from mpi_prefix
+ oapp("--with-mpi-prefix=%s" % spec["mpi"].prefix)
+ oapp("--enable-mpi=yes")
+ oapp("--enable-mpi-io=yes")
+
+ # Activate OpenMP in Abinit Fortran code.
+ if '+openmp' in spec:
+ oapp('--enable-openmp=yes')
+
+ # BLAS/LAPACK
+ if '+scalapack' in spec:
+ oapp("--with-linalg-flavor=custom+scalapack")
+ linalg = (spec['scalapack'].scalapack_libs +
+ spec['lapack'].lapack_libs + spec['blas'].blas_libs)
+
+ # elif '+elpa' in spec:
+ else:
+ oapp("--with-linalg-flavor=custom")
+ linalg = spec['lapack'].lapack_libs + spec['blas'].blas_libs
+
+ oapp("--with-linalg-libs=%s" % linalg.ld_flags)
+
+ # FFTW3: use sequential or threaded version if +openmp
+ fftflavor, fftlibs = "fftw3", "-lfftw3 -lfftw3f"
+ if '+openmp' in spec:
+ fftflavor = "fftw3-threads"
+ fftlibs = "-lfftw3_omp -lfftw3 -lfftw3f"
+
+ options.extend([
+ "--with-fft-flavor=%s" % fftflavor,
+ "--with-fft-incs=-I%s" % spec["fftw"].prefix.include,
+ "--with-fft-libs=-L%s %s" % (spec["fftw"].prefix.lib, fftlibs),
+ ])
+ oapp("--with-dft-flavor=atompaw+libxc")
+
+ # LibXC library
+ options.extend([
+ "with_libxc_incs=-I%s" % spec["libxc"].prefix.include,
+ "with_libxc_libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
+ ])
+
+ # Netcdf4/HDF5
+ if "+hdf5" in spec:
+ oapp("--with-trio-flavor=netcdf")
+ hdf_libs = "-L%s -lhdf5_hl -lhdf5" % spec["hdf5"].prefix.lib
+ options.extend([
+ "--with-netcdf-incs=-I%s" % (
+ spec["netcdf-fortran"].prefix.include),
+ "--with-netcdf-libs=-L%s -lnetcdff -lnetcdf %s" % (
+ spec["netcdf-fortran"].prefix.lib, hdf_libs),
+ ])
+ else:
+ # Use internal fallbacks (netcdf3)
+ oapp("--with-trio-flavor=netcdf-fallback")
+
+ configure(*options)
+ make()
+
+ # make("check")
+ # make("tests_in")
+ make("install")
diff --git a/var/spack/repos/builtin/packages/atompaw/package.py b/var/spack/repos/builtin/packages/atompaw/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..17d0ef82099e3db6fcb2eb8765620aaa13200192
--- /dev/null
+++ b/var/spack/repos/builtin/packages/atompaw/package.py
@@ -0,0 +1,63 @@
+##############################################################################
+# Copyright (c) 2013-2016, 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/llnl/spack
+# Please also see the LICENSE file 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 Atompaw(Package):
+ """A Projector Augmented Wave (PAW) code for generating
+ atom-centered functions.
+
+ Official website: http://pwpaw.wfu.edu
+
+ User's guide: ~/doc/atompaw-usersguide.pdf
+ """
+ homepage = "http://users.wfu.edu/natalie/papers/pwpaw/man.html"
+ url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
+
+ version('4.0.0.13', 'af4a042380356f6780183c4b325aad1d')
+ version('3.1.0.3', 'c996a277e11707887177f47bbb229aa6')
+
+ depends_on("lapack")
+ depends_on("blas")
+
+ # pin libxc version
+ depends_on("libxc@2.2.1")
+
+ def install(self, spec, prefix):
+ options = ['--prefix=%s' % prefix]
+
+ linalg = spec['lapack'].lapack_libs + spec['blas'].blas_libs
+ options.extend([
+ "--with-linalg-libs=%s" % linalg.ld_flags,
+ "--enable-libxc",
+ "--with-libxc-incs=-I%s" % spec["libxc"].prefix.include,
+ "--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
+ ])
+
+ configure(*options)
+ make(parallel=False) # parallel build fails
+ make("check")
+ make("install")
diff --git a/var/spack/repos/builtin/packages/etsf_io/package.py b/var/spack/repos/builtin/packages/etsf_io/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..c1e6f2ededaaadddd2c2a39d24d653402fee2bf8
--- /dev/null
+++ b/var/spack/repos/builtin/packages/etsf_io/package.py
@@ -0,0 +1,67 @@
+##############################################################################
+# Copyright (c) 2013-2016, 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/llnl/spack
+# Please also see the LICENSE file 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 EtsfIo(Package):
+ """ETSF_IO is a library implementing the Nanoquanta/ETSF file
+ format specifications.
+
+ ETSF_IO enables an architecture-independent exchange of crystallographic
+ data, electronic wavefunctions, densities and potentials, as well as
+ spectroscopic data. It is meant to be used by quantum-physical and
+ quantum-chemical applications relying upon Density Functional Theory (DFT).
+ """
+
+ homepage = "http://www.etsf.eu/resources/software/libraries_and_tools"
+ url = "https://launchpad.net/etsf-io/1.0/1.0.4/+download/etsf_io-1.0.4.tar.gz"
+
+ version('1.0.4', '32d0f7143278bd925b334c69fa425da1')
+
+ depends_on("netcdf-fortran")
+ depends_on("hdf5+mpi~cxx", when='+mpi') # required for NetCDF-4 support
+
+ def install(self, spec, prefix):
+ options = ['--prefix=%s' % prefix]
+ oapp = options.append
+
+ # Specify installation directory for Fortran module files
+ # Default is [INCLUDEDIR/FC_TYPE]
+ oapp("--with-moduledir=%s" % prefix.include)
+
+ # Netcdf4/HDF
+ hdf_libs = "-L%s -lhdf5_hl -lhdf5" % spec["hdf5"].prefix.lib
+ options.extend([
+ "--with-netcdf-incs=-I%s" % spec["netcdf-fortran"].prefix.include,
+ "--with-netcdf-libs=-L%s -lnetcdff -lnetcdf %s" % (
+ spec["netcdf-fortran"].prefix.lib, hdf_libs),
+ ])
+
+ configure(*options)
+
+ make()
+ make("check")
+ make("install")
diff --git a/var/spack/repos/builtin/packages/libxc/package.py b/var/spack/repos/builtin/packages/libxc/package.py
index fe82613ce2d6626c672881582c253dc8297e3c3c..d773395e6c7612e267d0f336ccaf7b7661485721 100644
--- a/var/spack/repos/builtin/packages/libxc/package.py
+++ b/var/spack/repos/builtin/packages/libxc/package.py
@@ -34,6 +34,7 @@ class Libxc(Package):
version('3.0.0', '8227fa3053f8fc215bd9d7b0d36de03c')
version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
+ version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
def install(self, spec, prefix):
# Optimizations for the Intel compiler, suggested by CP2K