From 447e400ba17dc8193a249a8e09a5eef0b7e5f6de Mon Sep 17 00:00:00 2001
From: Easy Build <easybuild@login4.smc.salomon.it4i.cz>
Date: Mon, 10 Apr 2017 11:00:38 +0200
Subject: [PATCH] #	new file:   p/Python/Python-3.6.1.eb #	new file:  
 q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb

---
 p/Python/Python-3.6.1.eb                      | 45 ++++++++++++++++
 .../QuantumESPRESSO-5.4.0-foss-2015g.eb       | 51 +++++++++++++++++++
 2 files changed, 96 insertions(+)
 create mode 100644 p/Python/Python-3.6.1.eb
 create mode 100644 q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb

diff --git a/p/Python/Python-3.6.1.eb b/p/Python/Python-3.6.1.eb
new file mode 100644
index 00000000..ea9aaf20
--- /dev/null
+++ b/p/Python/Python-3.6.1.eb
@@ -0,0 +1,45 @@
+name = 'Python'
+version = '3.6.1'
+
+homepage = 'http://python.org/'
+description = "Python is a programming language that lets you work more quickly and integrate your systems more effectively."
+
+toolchain = {'name': 'dummy', 'version': ''}
+toolchainopts = {'pic': True, 'opt': True, 'optarch': True}
+
+source_urls = ['http://www.python.org/ftp/%(namelower)s/%(version)s/']
+sources = [SOURCE_TGZ]
+
+# python needs bzip2 to build the bz2 package
+dependencies = [
+    ('bzip2', '1.0.6'),
+    ('zlib', '1.2.8'),
+    ('libreadline', '6.3'),
+    ('ncurses', '5.9'),
+    ('SQLite', '3.8.8.1'),
+    ('Tk', '8.6.3'),
+    ('GMP', '6.0.0a'),
+    ('XZ', '5.2.2'),
+#   ('OpenSSL', '1.0.1q'),  # OS dependency should be preferred if the os version is more recent then this version, it's
+#   nice to have an up to date openssl for security reasons
+]
+
+osdependencies = [('openssl-devel', 'libssl-dev')]
+
+# order is important!
+# package versions updated Feb 25th 2016
+exts_list = [
+    ('setuptools', '20.1.1', {
+        'source_urls': ['https://pypi.python.org/packages/source/s/setuptools/'],
+    }),
+    ('pip', '8.0.2', {
+        'source_urls': ['https://pypi.python.org/packages/source/p/pip/'],
+    }),
+    ('nose', '1.3.7', {
+        'source_urls': ['https://pypi.python.org/packages/source/n/nose/'],
+    }),
+]
+
+modluafooter = 'add_property("state","experimental")'
+
+moduleclass = 'lang'
diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb
new file mode 100644
index 00000000..da08099c
--- /dev/null
+++ b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb
@@ -0,0 +1,51 @@
+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': '2015g'}
+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',
+]
+
+# 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'