{chem}[gomkl/2021a] pyWannier90 v2021-12-07, PySCF v1.7.6, h5py v3.2.1, libcint v4.4.0 w/ Python 3.9.5

easybuild/easyconfigs/h/h5py/h5py-3.2.1-gomkl-2021a.eb

@@ -0,0 +1,34 @@
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '3.2.1'
+
+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': 'gomkl', 'version': '2021a'}
+toolchainopts = {'usempi': True}
+
+sources = [SOURCE_TAR_GZ]
+checksums = ['89474be911bfcdb34cbf0d98b8ec48b578c27a89fdb1ae4ee7513f1ef8d9249e']
+
+builddependencies = [('pkgconfig', '1.5.4', '-python')]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),
+    ('HDF5', '1.10.7'),
+]
+
+use_pip = True
+sanity_pip_check = True
+download_dep_fail = True
+
+# h5py's setup.py will disable setup_requires if H5PY_SETUP_REQUIRES is set to 0
+# without this environment variable, pip will fetch the minimum numpy version h5py supports during install,
+# even though SciPy-bundle provides a newer version that satisfies h5py's install_requires dependency.
+preinstallopts = 'HDF5_MPI=ON HDF5_DIR="$EBROOTHDF5" H5PY_SETUP_REQUIRES=0 '
+
+moduleclass = 'data'

easybuild/easyconfigs/l/libcint/libcint-4.4.0-gomkl-2021a.eb

@@ -0,0 +1,39 @@
+easyblock = 'CMakeMake'
+
+name = 'libcint'
+version = '4.4.0'
+
+homepage = 'https://github.com/sunqm/libcint'
+description = """libcint is an open source library for analytical Gaussian integrals."""
+
+toolchain = {'name': 'gomkl', 'version': '2021a'}
+
+source_urls = ['https://github.com/sunqm/libcint/archive/']
+sources = ['v%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s_remove_pyscftest.patch']
+checksums = [
+    '39a831e9131395e7ac312608981495aed3e44d0511b0700b2a1fb163b32c89c1',  # v4.4.0.tar.gz
+    '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d',  # libcint-4.4.0_remove_pyscftest.patch
+]
+
+builddependencies = [
+    ('CMake', '3.20.1'),
+    # Python with numpy only required for 'make test'
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),
+]
+
+separate_build_dir = False  # Must use the same directory for tests
+
+configopts = '-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on'
+
+buildopts = "VERBOSE=1"
+
+runtest = 'test '
+
+sanity_check_paths = {
+    'files': ['include/cint.h', 'lib/libcint.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/p/PySCF/PySCF-1.7.6-gomkl-2021a.eb

@@ -0,0 +1,45 @@
+easyblock = 'CMakeMakeCp'
+
+name = 'PySCF'
+version = '1.7.6'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'gomkl', 'version': '2021a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['1805819557cf78fb5938a2141a429c74dabb3ba664b60420032584d7a876c2ab']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),  # for numpy, scipy
+    ('h5py', '3.2.1'),
+    ('libcint', '4.4.0'),
+    ('libxc', '5.1.5'),
+    ('XCFun', '2.1.1'),
+]
+
+start_dir = 'pyscf/lib'
+
+separate_build_dir = True
+
+configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
+
+prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
+
+files_to_copy = ['pyscf']
+
+sanity_check_paths = {
+    'files': ['pyscf/__init__.py'],
+    'dirs': ['pyscf/data', 'pyscf/lib'],
+}
+
+sanity_check_commands = ["python -c 'import pyscf'"]
+
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'chem'

easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-gomkl-2021a.eb

@@ -0,0 +1,72 @@
+easyblock = 'MakeCp'
+
+name = 'pyWannier90'
+local_commit = '8354e91'
+version = '2021-12-07'
+
+homepage = 'https://github.com/hungpham2017/pyWannier90'
+description = "A Wannier90 Python interface for VASP and PySCF"
+
+toolchain = {'name': 'gomkl', 'version': '2021a'}
+
+local_wannier90_version = '3.1.0'
+
+sources = [
+    {
+        'source_urls': ['https://github.com/hungpham2017/pyWannier90/archive/'],
+        'download_filename': '%s.tar.gz' % local_commit,
+        'filename': SOURCE_TAR_GZ
+    },
+    {
+        'source_urls': ['https://github.com/wannier-developers/wannier90/archive/'],
+        'download_filename': 'v%s.tar.gz' % local_wannier90_version,
+        'filename': 'Wannier90-%s.tar.gz' % local_wannier90_version,
+    },
+]
+checksums = [
+    {'pyWannier90-2021-12-07.tar.gz': '27233891fe39e0f45914dfa756b28319ebd4c3b5ec2124f4c9d1d3816fc0887e'},
+    {'Wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'},
+]
+
+builddependencies = [
+    ('pybind11', '2.6.2'),
+]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),
+    ('PySCF', '1.7.6'),
+]
+
+local_wannier90_make = 'make -j %(parallel)s F90="$F90" FCOPTS="$FFLAGS -fPIC" LDOPTS="$FFLAGS" '
+local_wannier90_make += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK"'
+
+prebuildopts = "cd %%(builddir)s/wannier90-%s && touch make.inc && " % local_wannier90_version
+prebuildopts += "cp %(builddir)s/pyWannier90-*/src/wannier_lib.F90 src/wannier_lib.F90 && "
+prebuildopts += local_wannier90_make + " && "
+prebuildopts += local_wannier90_make + " lib && "
+prebuildopts += "cd %(builddir)s/pyWannier90-*/src && pwd && "
+
+buildopts = 'CPP="$CXX" LIBS="-L%%(builddir)s/wannier90-%s $LIBLAPACK -lwannier" ' % local_wannier90_version
+# with Intel compilers, use libwannier90_intel as make target
+# with GCC compilers, use libwannier90_gf as make target
+buildopts += "libwannier90_gf && "
+buildopts += """sed -i "s@W90LIB = .*@W90LIB = '%(installdir)s'@g" pywannier90.py"""
+
+files_to_copy = [
+    (['src/pywannier90.py', 'src/libwannier90.*.%s' % SHLIB_EXT], 'lib/python%(pyshortver)s/site-packages'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = [
+    "python -c 'import libwannier90'",
+    "python -c 'import pywannier90'",
+]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'chem'