new file: c/CMake/CMake-3.21.2-GCCcore-9.3.0.eb

new file:   p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb
	new file:   q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb

c/CMake/CMake-3.21.2-GCCcore-9.3.0.eb

@@ -0,0 +1,36 @@
+# IT4Innovations
+# LK JK 2021
+
+name = 'CMake'
+version = '3.21.2'
+
+homepage = 'https://www.cmake.org'
+
+description = """
+ CMake, the cross-platform, open-source build system.  CMake is a family of
+ tools designed to build, test and package software.
+"""
+
+toolchain = {'name':'GCCcore', 'version':'9.3.0'}
+
+source_urls = ['https://www.cmake.org/files/v%(version_major_minor)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['94275e0b61c84bb42710f5320a23c6dcb2c6ee032ae7d2a616f53f68b3d21659']
+
+builddependencies = [
+    ('binutils', '2.34'),
+]
+
+dependencies = [
+    ('ncurses', '6.2'),
+    ('zlib', '1.2.11'),
+    ('bzip2', '1.0.8'),
+    ('cURL', '7.72.0'),
+    ('libarchive', '3.4.3'),
+    # 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
+    #         # ('OpenSSL', '1.1.1h'),
+              ]
+osdependencies = [OS_PKG_OPENSSL_DEV]
+
+moduleclass = 'devel'

p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb

@@ -0,0 +1,67 @@
+# taken from develop and updated from 2022.0.4 to 2022.0.12
+# JK
+
+easyblock = 'PythonBundle'
+
+name = 'pymatgen'
+version = '2022.0.12'
+
+homepage = 'https://pypi.python.org/pypi/pymatgen'
+description = """Python Materials Genomics is a robust materials analysis code that defines core object
+ representations for structures and molecules with support for many electronic structure codes."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+
+builddependencies = [
+    # required for numpy tests
+    ('hypothesis', '5.41.2'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('PyYAML', '5.3.1'),
+    ('matplotlib', '3.3.3'),
+    ('spglib-python', '1.16.0'),
+    ('networkx', '2.5'),
+    ('sympy', '1.7.1'),
+    ('plotly.py', '4.14.3'),
+]
+
+use_pip = True
+
+exts_list = [
+    ('numpy', '1.20.1', {
+        'sources': ['numpy-%(version)s.zip'],
+        'checksums': ['3bc63486a870294683980d76ec1e3efc786295ae00128f9ea38e2c6e74d5a60a'],
+    }),
+    ('monty', '2021.3.3', {
+        'checksums': ['3e857506696433d4c4ee92d995d923e157a7015586806c3ec3b42ea0aa3b8782'],
+    }),
+    ('palettable', '3.3.0', {
+        'checksums': ['72feca71cf7d79830cd6d9181b02edf227b867d503bec953cf9fa91bf44896bd'],
+    }),
+    ('ruamel.yaml.clib', '0.2.2', {
+        'checksums': ['2d24bd98af676f4990c4d715bcdc2a60b19c56a3fb3a763164d2d8ca0e806ba7'],
+        'modulename': False,  # skip import check, covered by import check for ruamel.yaml extension
+    }),
+    ('ruamel.yaml', '0.16.13', {
+        'checksums': ['bb48c514222702878759a05af96f4b7ecdba9b33cd4efcf25c86b882cef3a942'],
+    }),
+    ('uncertainties', '3.1.5', {
+        'checksums': ['9122c1e7e074196883b4a7a946e8482807b2f89675cb5e3798b87e0608ede903'],
+    }),
+    (name, version, {
+#        'checksums': ['7241498c10179e6039a62ad368a6833cb5b3aca959bf985dcdd27ff6187d0574'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/pmg'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ["pmg --help"]
+
+sanity_pip_check = True
+
+moduleclass = 'chem'

q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# JK 2021
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.11.0'
+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.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+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 = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.72.0'),
+    ('HDF5', '1.10.6', '', ('iimpi', '2020a')),
+    ('Python', '3.8.2'),
+    ('h5py', '2.10.0', '-Python-3.8.2'), # versionsuffix
+    ('numpy', '1.18.3', '-Python-3.8.2'),
+    ('matplotlib', '3.2.1', '-Python-3.8.2'),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+# prida nexus knihovny do PYTHONPATH
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'