Merge branch 'it4i-barbora'

new file:   p/PySCF/PySCF-2.8.0-foss-2023b.eb
	new file:   x/XCFun/XCFun-2.1.1-GCCcore-13.2.0.eb

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

@@ -1,7 +1,9 @@
 # IT4Innovations
-# JK 2022
+# JK 2022, PH 2025
+# fixed PYTHONPATH, added sanity check
 
-easyblock = 'PackedBinary'
+#easyblock = 'PackedBinary'
+easyblock = 'PythonPackage'
 
 name = 'mpi4pyscf'
 version = '0.3.1'
@@ -14,7 +16,7 @@ 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
+checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454']
 
 dependencies = [
     ('Python', '3.9.5'),
@@ -22,7 +24,12 @@ dependencies = [
     ('PySCF', '2.0.1'),
 ]
 
-skipsteps = ['sanitycheck']
-modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
+#skipsteps = ['sanitycheck']
+sanity_pip_check = False
+sanity_check_commands = [
+    "python3 -c 'from mpi4pyscf import scf'"
+]
+
+modextrapaths = {'PYTHONPATH': ''}
 
 moduleclass = 'mpi'

m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023b-PySCF-2.8.0.eb

@@ -1,30 +1,32 @@
 # IT4Innovations
 # PH 2025
 
-easyblock = 'PackedBinary'
+easyblock = 'PythonPackage'
 
 name = 'mpi4pyscf'
 version = '0.3.1'
-versionsuffix = "PySCF-2.8.0"
+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'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 # clone from github and create an archive
-# instalace akorat prekopiruje f2py binarky :D
 sources = [SOURCE_TAR_GZ]
-extract_sources = True
+checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454']
 
 dependencies = [
-    ('Python', '3.9.5'),
-    ('mpi4py',  '3.1.3'),
+    ('Python', '3.11.5'),
+    ('mpi4py',  '3.1.5'),
     ('PySCF', '2.8.0'),
 ]
 
-skipsteps = ['sanitycheck']
-#modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
+sanity_pip_check = False
+sanity_check_commands = [
+    "python3 -c 'from mpi4pyscf import scf'"
+]
+
 modextrapaths = {'PYTHONPATH': ''}
 
 moduleclass = 'mpi'

p/PySCF/PySCF-2.8.0-foss-2023b.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': '2023b'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']
+
+builddependencies = [('CMake', '3.27.6')]
+
+dependencies = [
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),  # for numpy, scipy
+    ('h5py', '3.11.0'),
+    ('libcint', '5.5.0'),
+    ('libxc', '6.2.2'),
+    ('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'

v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb

@@ -0,0 +1,60 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+versionsuffix = '-Cc4s'
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+toolchain = {'name': 'intel', 'version': '2022b'}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s-Cc4s.tar.gz']
+patches = ['VASP-%(version)s-intel-hdf5.patch']
+checksums = [
+    {'%(namelower)s.%(version)s-Cc4s.tar.gz': '4e497d11aea1c237a2026cc735fadb39f21281a7bdfe80728faa94784a4fcedd'},
+    {'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
+]
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.14.0'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+max_parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'chem'

v/VASP/VASP-6.3.1-intel-hdf5.patch

@@ -0,0 +1 @@
+VASP-6.4.3-intel-hdf5.patch

x/XCFun/XCFun-2.1.1-GCCcore-13.2.0.eb

@@ -0,0 +1,30 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMake'
+
+name = 'XCFun'
+version = '2.1.1'
+
+homepage = 'https://xcfun.readthedocs.io'
+description = """Arbitrary order exchange-correlation functional library"""
+
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+
+source_urls = ['https://github.com/dftlibs/xcfun/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['8b602df74c7be83d501532565deafd1b7881946d94789122f24c309a669298ab']
+
+builddependencies = [
+    ('binutils', '2.40'),
+    ('CMake', '3.27.6')
+]
+
+modextravars = {'XCFun_DIR': '%(installdir)s/share/cmake/XCFun/'}
+
+sanity_check_paths = {
+    'files': ['lib/libxcfun.%s' % SHLIB_EXT],
+    'dirs': ['include/XCFun']
+}
+
+moduleclass = 'chem'