From 3ba80087dcd7486a7d17bc99ac70a6a2b1ffe36e Mon Sep 17 00:00:00 2001 From: Josef Hrabal Date: Wed, 2 Sep 2020 13:01:30 +0200 Subject: [PATCH] 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 --- .../h5py-2.10.0-intel-2020a-Python-3.8.2.eb | 37 +++++++++++++++++++ .../phonopy-2.6.1-intel-2020a-Python-3.8.2.eb | 36 ++++++++++++++++++ ...QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb} | 6 ++- 3 files changed, 77 insertions(+), 2 deletions(-) create mode 100644 h/h5py/h5py-2.10.0-intel-2020a-Python-3.8.2.eb create mode 100644 p/phonopy/phonopy-2.6.1-intel-2020a-Python-3.8.2.eb rename q/QMCPACK/{QMCPACK-3.9.1-intel-2020a.eb => QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb} (92%) diff --git a/h/h5py/h5py-2.10.0-intel-2020a-Python-3.8.2.eb b/h/h5py/h5py-2.10.0-intel-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..125a3373 --- /dev/null +++ b/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' diff --git a/p/phonopy/phonopy-2.6.1-intel-2020a-Python-3.8.2.eb b/p/phonopy/phonopy-2.6.1-intel-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..afd9b28e --- /dev/null +++ b/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' diff --git a/q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb b/q/QMCPACK/QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb similarity index 92% rename from q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb rename to q/QMCPACK/QMCPACK-3.9.1-intel-2020a-Python-3.8.2.eb index 8297517f..cb7a7ef2 100644 --- a/q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb +++ b/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