new file: b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb

new file:   f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb
	new file:   l/Lmod/Lmod-7.4.4.eb
	new file:   l/Lua/Lua-5.3.4.eb
	new file:   n/numpy/numpy-1.12.1-Python-2.7.13.eb
	modified:   q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb
	deleted:    f/FFTW/FFTW-3.3.6-gompi-2017a.eb

b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb

@@ -0,0 +1,28 @@
+name = 'Boost'
+version = '1.63.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'foss', 'version': '2017a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+pythonversion = '2.7.13'
+versionsuffix = '-Python-%s' % pythonversion
+
+dependencies = [
+    ('bzip2', '1.0.6', '', True),
+    ('zlib', '1.2.11', '', True),
+    ('Python', pythonversion, '', True)
+]
+
+configopts = '--with-python=$EBROOTPYTHON/bin/python'
+buildopts = '-fPIC &&'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'

f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb

@@ -0,0 +1,35 @@
+easyblock = 'ConfigureMake'
+
+name = 'FFTW'
+version = '3.3.6'
+
+homepage = 'http://www.fftw.org'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+ in one or more dimensions, of arbitrary input size, and of both real and complex data."""
+
+toolchain = {'name': 'gompi', 'version': '2017a'}
+toolchainopts = {'optarch': True, 'pic': True}
+
+source_urls = [homepage]
+sources = ['fftw-%(version)s-pl1.tar.gz']
+checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
+
+common_configopts = "--enable-threads --enable-openmp --with-pic"
+
+configopts = [
+    common_configopts + " --enable-single --enable-sse2 --enable-mpi",
+    common_configopts + " --enable-long-double --enable-mpi",
+    common_configopts + " --enable-quad-precision",
+    common_configopts + " --enable-sse2 --enable-mpi",  # default as last
+]
+
+sanity_check_paths = {
+    'files': ['bin/fftw%s' % x for x in ['-wisdom', '-wisdom-to-conf', 'f-wisdom', 'l-wisdom', 'q-wisdom']] +
+             ['include/fftw3%s' % x for x in ['-mpi.f03', '-mpi.h', '.f', '.f03',
+                                              '.h', 'l-mpi.f03', 'l.f03', 'q.f03']] +
+             ['lib/libfftw3%s%s.a' % (x, y) for x in ['', 'f', 'l'] for y in ['', '_mpi', '_omp', '_threads']] +
+             ['lib/libfftw3q.a', 'lib/libfftw3q_omp.a'],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'numlib'

f/FFTW/FFTW-3.3.6-gompi-2017a.eb

@@ -1,19 +0,0 @@
-easyblock = 'ConfigureMake'
-
-name = 'FFTW'
-version = '3.3.6'
-
-homepage = 'http://www.fftw.org'
-description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
- in one or more dimensions, of arbitrary input size, and of both real and complex data."""
-
-toolchain = {'name': 'gompi', 'version': '2017a'}
-toolchainopts = {'pic': True}
-
-source_urls = [homepage]
-sources = ['fftw-%(version)s-pl1.tar.gz']
-checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
-
-runtest = 'check'
-
-moduleclass = 'numlib'

l/Lmod/Lmod-7.4.4.eb

@@ -0,0 +1,28 @@
+easyblock = 'ConfigureMake'
+
+name = "Lmod"
+version = "7.4.4"
+
+homepage = "http://sourceforge.net/projects/lmod/"
+description = """Lmod is a Lua based module system. Modules allow for dynamic modification
+ of a user's environment under Unix systems. See www.tacc.utexas.edu/tacc-projects/lmod
+ for a complete description. Lmod is a new implementation that easily handles the MODULEPATH
+ Hierarchical problem. It is drop-in replacement for TCL/C modules and reads TCL modulefiles directly."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['%(version)s.tar.gz']
+source_urls = [
+    'https://github.com/TACC/Lmod/archive',
+    'http://sourceforge.net/projects/lmod/files/',
+    'http://sourceforge.net/projects/lmod/files/Testing'
+]
+
+dependencies = [("Lua", "5.1.4-8")]
+
+sanity_check_paths = {
+    'files': ["lmod/%(version)s/libexec/lmod", "lmod/%(version)s/init/profile"],
+    'dirs': []
+}
+
+moduleclass = "tools"

l/Lua/Lua-5.3.4.eb

@@ -0,0 +1,32 @@
+easyblock = 'ConfigureMake'
+
+name = "Lua"
+version = "5.3.4"
+
+homepage = "http://www.lua.org/"
+description = """Lua is a powerful, fast, lightweight, embeddable scripting language.
+ Lua combines simple procedural syntax with powerful data description constructs based
+ on associative arrays and extensible semantics. Lua is dynamically typed,
+ runs by interpreting bytecode for a register-based virtual machine,
+ and has automatic memory management with incremental garbage collection,
+ making it ideal for configuration, scripting, and rapid prototyping."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['lua-%s.tar.gz' % version.replace('-', '.')]
+source_urls = ['https://www.lua.org/ftp/']
+
+builddependencies = [
+    ('ncurses', '6.0'),
+    ('libreadline', '6.3')
+]
+
+# Use static linking for ncurses so it's not a runtime dep
+#configopts = "--with-static=yes"
+
+sanity_check_paths = {
+    'files': ["bin/lua"],
+    'dirs': []
+}
+
+moduleclass = "lang"

n/numpy/numpy-1.12.1-Python-2.7.13.eb

@@ -0,0 +1,28 @@
+#adapted by PERMON team
+
+name = 'numpy'
+version = '1.12.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://www.numpy.org'
+description = """NumPy is the fundamental package for scientific computing with Python. It contains among other things:
+ a powerful N-dimensional array object, sophisticated (broadcasting) functions, tools for integrating C/C++ and Fortran
+ code, useful linear algebra, Fourier transform, and random number capabilities. Besides its obvious scientific uses,
+ NumPy can also be used as an efficient multi-dimensional container of generic data. Arbitrary data-types can be 
+ defined. This allows NumPy to seamlessly and speedily integrate with a wide variety of databases."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_ZIP]
+
+#patches = ['numpy-1.12.0-mkl.patch']
+
+dependencies = [
+    ('Python', '2.7.13'),
+]
+
+# check that numpy is present in python and in proper version
+sanity_check_commands = [('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
+
+moduleclass = 'math'

q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb

@@ -1,5 +1,6 @@
 name = 'QuantumESPRESSO'
 version = '5.4.0'
+versionsuffix = '-test'
 
 homepage = 'http://www.pwscf.org/'
 description = """Quantum ESPRESSO  is an integrated suite of computer codes
@@ -41,11 +42,17 @@ patches = [
     'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
 ]
 
+dependency = [
+    ('Boost', '1.58.0', '-Python-2.7.9'),
+]
+
 # gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
 # add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
-buildopts = 'all w90 want yambo xspectra'  # plumed
+buildopts = 'all'  # plumed
 
 # parallel build tends to fail
 parallel = 1
 
+modluafooter = 'add_property("state","experimental")'
+
 moduleclass = 'chem'

q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb

@@ -0,0 +1,66 @@
+name = 'QuantumESPRESSO'
+version = '5.4.0'
+
+homepage = 'http://www.pwscf.org/'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+ for electronic-structure calculations and materials modeling at the nanoscale.
+ It is based on density-functional theory, plane waves, and pseudopotentials
+  (both norm-conserving and ultrasoft)."""
+
+toolchain = {'name': 'foss', 'version': '2017a'}
+toolchainopts = {'usempi': True}
+
+# major part of this list was determined from espresso/install/plugins_list
+sources = [
+    'espresso-%(version)s.tar.gz',
+    'wannier90-1.2.tar.gz',
+    'atomic-%(version)s.tar.gz',
+    'neb-%(version)s.tar.gz',
+    'PHonon-%(version)s.tar.gz',
+    # must be downloaded manually from
+    # http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftags%2FQE-5.2.1%2Fespresso%2Farchive%2Fplumed-1.3-qe.tar.gz&revision=11758
+    # gets updated without changes to filename, cfr. http://qe-forge.org/pipermail/q-e-commits/2015-June/007359.html
+    # 'plumed-1.3-qe-r11758.tar.gz',
+    'pwcond-%(version)s.tar.gz',
+    'tddfpt-%(version)s.tar.gz',
+    'want-2.5.1-base.tar.gz',
+    'yambo-3.4.2.tgz',
+    'xspectra-%(version)s.tar.gz',
+]
+#missing_sources = [
+#    'sax-2.0.3.tar.gz',  # nowhere to be found
+#]
+#source_urls = [
+#    'http://files.qe-forge.org/index.php?file=',  # all sources, except espresso*.tar.gz
+#    'http://qe-forge.org/gf/download/frsrelease/211/968/',  # espresso-5.4.0.tar.gz
+#    'http://qe-forge.org/gf/download/frsrelease/153/618/',  # want-2.5.1-base.tar.gz
+#    'http://qe-forge.org/gf/download/frsrelease/208/932/',  # yambo-3.4.2.tgz
+#]
+
+patches = [
+    'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
+]
+
+# source checksums
+#checksums = [
+#    '8bb78181b39bd084ae5cb7a512c1cfe7',  # espresso-5.4.0.tar.gz
+#    'a1e9611b9a82941c23426028d112186e',  # wannier90-1.2.tar.gz
+#    '24dc0d8bf5cf4eb4dc38e1c18a80b3ee',  # atomic-5.4.0.tar.gz
+#    '254f929259fb06036b78c493cf18e5d6',  # neb-5.4.0.tar.gz
+#    'f641fe9dcf0ec8f1e47d74e3c7c39705',  # PHonon-5.4.0.tar.gz
+    # 'f094031c6d13a0e00022daf4d7c847c7',  # plumed-1.3-qe-r11758.tar.gz
+#    '31c1cd8cd76752833a9205d456093d0a',  # pwcond-5.4.0.tar.gz
+#    '2101533a627644ef467b60d400977eab',  # tddfpt-5.4.0.tar.gz
+#    'ac365daebbe380bf4019235eacf71079',  # want-2.5.1-base.tar.gz
+#    'f0820a0f42dfc81ce3811af647bed777',  # yambo-3.4.2.tgz
+#    '95080929c87389cd15cf765048cfc9d2',  # xspectra-5.4.0.tar.gz
+#]
+
+# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
+# add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
+buildopts = 'all w90 want yambo xspectra'  # plumed
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'