new file: g/GROMACS/GROMACS-2022-foss-2020a-constantph.eb

new file:   j/Julia/Julia-1.8.5-linux-x86_64.eb
	new file:   n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb
	deleted:    g/GROMACS/GROMACS-2022-foss-2022a-constantph.eb

g/GROMACS/GROMACS-2022-foss-2020a-constantph.eb

@@ -1,6 +1,7 @@
 # IT4Innovations 2023
-# JK
+# JK, LK
 # pokus o na prase instalaci devel verze, ktera by v budoucnu mela byt mergnuta do GROMACSu
+# GCC <= 9
 
 name = 'GROMACS'
 version = '2022'
@@ -19,7 +20,7 @@ for both single and double precision.
 It also contains the gmxapi extension for the single precision MPI build.
 """
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2020a'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
 source_urls = ['https://gitlab.com/gromacs-constantph/constantph/-/archive/main/']
@@ -45,14 +46,14 @@ checksums = [
 ]
 
 builddependencies = [
-    ('CMake', '3.23.1'),
+    ('CMake', '3.16.4'),
-    ('scikit-build', '0.15.0'),
+    ('scikit-build', '0.10.0', '-Python-3.8.2'),
 ]
 
 dependencies = [
-    ('Python', '3.10.4'),
+    ('Python', '3.8.2'),
-    ('SciPy-bundle', '2022.05'),
+    ('SciPy-bundle', '2020.03', '-Python-3.8.2'),
-    ('networkx', '2.8.4'),
+    ('networkx', '2.4', '-Python-3.8.2'),
 ]
 
 exts_defaultclass = 'PythonPackage'

j/Julia/Julia-1.8.5-linux-x86_64.eb

@@ -0,0 +1,41 @@
+# IT4Innovations
+# 2023 LK
+
+easyblock = 'Tarball'
+
+name = 'Julia'
+version = '1.8.5'
+versionsuffix = '-linux-x86_64'
+
+homepage = 'https://julialang.org'
+description = "Julia is a high-level, high-performance dynamic programming language for numerical computing"
+
+toolchain = SYSTEM
+
+source_urls = ['https://julialang-s3.julialang.org/bin/linux/x64/%(version_major_minor)s/']
+sources = ['%(namelower)s-%(version)s%(versionsuffix)s.tar.gz']
+checksums = ['e71a24816e8fe9d5f4807664cbbb42738f5aa9fe05397d35c81d4c5d649b9d05']
+
+sanity_check_paths = {
+    'files': ['bin/julia', 'include/julia/julia.h', 'lib/libjulia.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'etc', 'include', 'lib', 'share']
+}
+
+sanity_check_commands = ['julia --help']
+
+_depot_paths = ':'.join([
+    # default shared directory in install dir
+    #'%(installdir)s/share/julia',
+    # allow users to add their own packages to Julia
+    '~/.julia',
+])
+
+modextravars = {
+    'JULIA_DEPOT_PATH': _depot_paths,
+    # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia)
+    # by default it will point to the DEPOT_PATH (install dir) of the last module loaded
+    # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY
+    'JULIA_HISTORY': '~/.julia/logs/repl_history.jl',
+}
+
+moduleclass = 'lang'

n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb

@@ -0,0 +1,74 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'NVSHMEM'
+version = '2.9.0'
+versionsuffix = '-CUDA-%(cudaver)s-IBGDA'
+
+homepage = 'https://developer.nvidia.com/nvshmem'
+description = """NVSHMEM is a parallel programming interface based on OpenSHMEM that provides 
+efficient and scalable communication for NVIDIA GPU clusters. NVSHMEM creates a 
+global address space for data that spans the memory of multiple GPUs and can be 
+accessed with fine-grained GPU-initiated operations, CPU-initiated operations, 
+and operations on CUDA streams.
+"""
+
+toolchain = {'name': 'gompi', 'version': '2022a'}
+
+download_instructions = """The sources of NVSHMEM can be downloaded at NVIDIA's webpage when you have signed up for
+their (free) developer program:
+https://developer.nvidia.com/nvshmem-downloads"""
+
+sources = ['%(namelower)s_src_%(version)s-2.tar.xz']
+checksums = ['c0e0d1a5b13f3e2f12fd79b44645dde5370e2baf7392082aee7aa0a0063d75a6']
+
+builddependencies = [
+    ('Autotools', '20220317'),
+    ('pkgconf', '1.8.0'),
+]
+
+dependencies = [
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+    ('NCCL', '2.12.12', '-CUDA-%(cudaver)s'),
+]
+
+skipsteps = ['configure']
+
+prebuildopts = 'export %s &&' % ' '.join([
+    'NVSHMEM_USE_GDRCOPY=1',
+    'NVSHMEM_IBGDA_SUPPORT=1 ',
+    'GDRCOPY_HOME=${EBROOTGDRCOPY}',
+
+    'MPI_HOME=${EBROOTOPENMPI}',
+    'NVSHMEM_MPI_SUPPORT=1',
+    'NVSHMEMTEST_USE_MPI_LAUNCHER=1',
+
+    'NCCL_HOME=${EBROOTNCCL}',
+    'NVSHMEM_USE_NCCL=1',
+
+    'NVSHMEM_BUILDDIR=%(builddir)s',
+    'NVSHMEM_EXAMPLES_BUILDDIR=${NVSHMEM_BUILDDIR}/examples/obj',
+    'NVSHMEM_OTHERTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/othertest/obj',
+    'NVSHMEM_TEST_BUILDDIR=${NVSHMEM_BUILDDIR}/test/obj',
+    'NVSHMEM_PERFTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/perftest/obj',
+
+    'NVSHMEM_PREFIX=%(installdir)s',
+    'NVSHMEM_EXAMPLES_INSTALL=${NVSHMEM_PREFIX}/examples',
+    'NVSHMEM_OTHERTEST_INSTALL=${NVSHMEM_PREFIX}/othertest',
+    'NVSHMEM_PERFTEST_INSTALL=${NVSHMEM_PREFIX}/perftest',
+    'NVSHMEM_TEST_INSTALL=${NVSHMEM_PREFIX}/test',
+])
+
+preinstallopts = prebuildopts
+
+sanity_check_paths = {
+    'files': ['lib/libnvshmem.a', 'lib/nvshmem_bootstrap_mpi.%s' % SHLIB_EXT],
+    'dirs': ['include']
+}
+
+modextravars = {'NVSHMEM_HOME': '%(installdir)s'}
+
+moduleclass = 'devel'