new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5-PySCF-2.8.0.eb

new file:   p/PySCF/PySCF-2.8.0-foss-2021a.eb

m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5-PySCF-2.8.0.eb

@@ -0,0 +1,30 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'PackedBinary'
+
+name = 'mpi4pyscf'
+version = '0.3.1'
+versionsuffix = "PySCF-2.8.0"
+
+homepage = 'https://github.com/pyscf/mpi4pyscf'
+description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+# clone from github and create an archive
+# instalace akorat prekopiruje f2py binarky :D
+sources = [SOURCE_TAR_GZ]
+extract_sources = True
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('mpi4py',  '3.1.3'),
+    ('PySCF', '2.8.0'),
+]
+
+skipsteps = ['sanitycheck']
+#modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'mpi'

p/PySCF/PySCF-2.8.0-foss-2021a.eb

@@ -0,0 +1,48 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMakeCp'
+
+name = 'PySCF'
+version = '2.8.0'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']
+
+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'