new file: h/h5py/h5py-2.10.0-intel-2020a-Python-3.8.2.eb

new file:   p/phonopy/phonopy-2.6.1-intel-2020a-Python-3.8.2.eb
	new file:   q/QMCPACK/QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb
	deleted:    q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb

h/h5py/h5py-2.10.0-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,37 @@
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '2.10.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.h5py.org/'
+description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library,
+ version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous
+ amounts of data."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+patches = ['h5py-%(version)s_avoid-mpi-init.patch']
+checksums = [
+    '84412798925dc870ffd7107f045d7659e60f5d46d1c70c700375248bf6bf512d',  # h5py-2.10.0.tar.gz
+    '6bacb71f5d9fbd7bd9a01018d7fe21b067a2317f33c4a7c21fde9cd404c1603f',  # h5py-2.10.0_avoid-mpi-init.patch
+]
+
+builddependencies = [('pkgconfig', '1.5.1', versionsuffix)]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('SciPy-bundle', '2020.03', versionsuffix),
+    ('HDF5', '1.10.6', '', ('iimpi', '2020a')),
+]
+
+use_pip = False
+download_dep_fail = True
+
+# to really use mpi enabled hdf5 we now seem to need a configure step, which is the reason we can't use pip
+prebuildopts = 'python setup.py configure --mpi --hdf5=$EBROOTHDF5 && '
+
+moduleclass = 'data'

p/phonopy/phonopy-2.6.1-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,36 @@
+# JH 2020
+
+easyblock = 'PythonPackage'
+
+name = 'phonopy'
+version = '2.6.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://atztogo.github.io/phonopy/'
+description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['https://github.com/phonopy/phonopy/archive/']
+sources = ["v%(version)s.tar.gz"]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('matplotlib', '3.2.1', versionsuffix),
+    ('lxml', '4.5.2'),
+    ('PyYAML', '5.3'),
+    ('h5py', '2.10.0', versionsuffix),
+]
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC
+check_ldshared = True
+
+download_dep_fail = True
+use_pip = True
+
+sanity_check_paths = {
+    'files': ['bin/phonopy'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'python'

q/QMCPACK/QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb

@@ -5,6 +5,7 @@ easyblock = 'CMakeMake'
 
 name = 'QMCPACK'
 version = '3.9.1'
+versionsuffix = "-Python-%(pyver)s"
 
 homepage = "https://qmcpack.org/"
 description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
@@ -16,13 +17,14 @@ toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
 source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
 sources = ['v%(version)s.tar.gz']
 
+builddependencies = [('CMake', '3.16.4')]
+
 dependencies = [
-    ('CMake', '3.16.4'),
     ('libxml2', '2.9.10'),
     ('Boost', '1.72.0'),
     ('HDF5', '1.10.6', '', ('iimpi', '2020a')),
     ('Python', '3.8.2'),
-    ('h5py', '2.10.0'),
+    ('h5py', '2.10.0', versionsuffix),
 ]
 
 separate_build_dir = True