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6 Commits
73dfcdf995 ... 4384066a39

Author SHA1 Message Date
Lukas Krupcik
4384066a39 Merge branch 'it4i-karolina' 2025-03-28 10:07:28 +01:00
Lukas Krupcik
4a9212dd36 deleted: v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb 2025-03-28 10:07:03 +01:00
Pavel Holba
2c3b997cf5 Merge branch 'it4i-karolina' 2025-03-28 09:58:09 +01:00
Pavel Holba
431f90adbe modified: v/VASP/VASP-6.4.2-intel-2022b.eb 
modified:   v/VASP/VASP-6.4.2-intel-2023b-DFT-D4.eb
 2025-03-28 09:57:45 +01:00
Lukas Krupcik
788484f01c Merge branch 'it4i-karolina' 2025-03-28 09:23:42 +01:00
Lukas Krupcik
995e39ffad new file: h/HyperQueue/HyperQueue-0.22.0.eb 
modified:   v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb
	modified:   v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb
	modified:   v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb
	new file:   v/VASP/VASP-6.4.2-intel-hdf5.patch
	modified:   v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb
	new file:   v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb
	modified:   v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
	modified:   v/VASP/VASP-6.4.3-intel-2022b.eb
	modified:   v/VASP/VASP-6.4.3-intel-2023b.eb
	new file:   v/VASP/VASP-6.4.3-intel-hdf5.patch
	deleted:    z/zlib/zlib-1.2.12.eb
 2025-03-28 09:23:01 +01:00
13 changed files with 105 additions and 79 deletions
Show Stats Expand all files Collapse all files

28
h/HyperQueue/HyperQueue-0.22.0.eb Normal file
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2025
easyblock = 'PackedBinary'
name = 'HyperQueue'
version = '0.22.0'
homepage = 'https://it4innovations.github.io/hyperqueue/'
description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
and distributes them to fully utilize allocated notes.
You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
toolchain = SYSTEM
source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
sources = ['hq-v%(version)s-linux-x64.tar.gz']
checksums = ['8e9c92ce1f802dc8ce24eed503fcf5a774ca982d482ad06cecc5c963852a34d2']
sanity_check_paths = {
'files': ['hq'],
'dirs': [],
}
sanity_check_commands = ['hq --version']
moduleclass = 'devel'

7
v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb
View File

@ -22,11 +22,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
{'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
@ -58,7 +57,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

7
v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb
View File

@ -22,11 +22,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
{'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
@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

9
v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb
View File

@ -22,11 +22,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
{'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
@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {
@ -65,4 +64,4 @@ sanity_check_paths = {
}
modluafooter = 'add_property("state","license")'
moduleclass = 'chem'
moduleclass = 'chem'

7
v/VASP/VASP-6.4.2-intel-2022b.eb
View File

@ -21,11 +21,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
{'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
@ -48,7 +47,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

7
v/VASP/VASP-6.4.2-intel-2023b-DFT-D4.eb
View File

@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2023b'}
# 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.tgz']
#patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
{'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
@ -58,7 +57,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

23
v/VASP/VASP-6.4.2-intel-hdf5.patch Normal file
View File

@ -0,0 +1,23 @@
--- arch/makefile.include.intel.orig 2025-03-26 12:38:09.886265967 +0100
+++ arch/makefile.include.intel 2025-03-26 12:40:45.101454496 +0100
@@ -54,15 +54,15 @@
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
-MKLROOT ?= /path/to/your/mkl/installation
+MKLROOT ?= ${MKLROOT}
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
-#CPP_OPTIONS+= -DVASP_HDF5
-#HDF5_ROOT ?= /path/to/your/hdf5/installation
-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
-#INCS += -I$(HDF5_ROOT)/include
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT ?= ${EBROOTHDF5}
+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90

7
v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb
View File

@ -22,11 +22,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
{'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
@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

9
v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
View File

@ -22,11 +22,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
{'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
@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {
@ -65,4 +64,4 @@ sanity_check_paths = {
}
modluafooter = 'add_property("state","license")'
moduleclass = 'chem'
moduleclass = 'chem'

9
v/VASP/VASP-6.4.3-intel-2022b.eb
View File

@ -1,5 +1,5 @@
# IT4Innovations
# LK 2024
# LK 2024, PH 2025
easyblock = 'MakeCp'
@ -21,11 +21,10 @@ 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.tgz']
patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
{'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
@ -48,7 +47,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

9
v/VASP/VASP-6.4.3-intel-2023b.eb
View File

@ -1,5 +1,5 @@
# IT4Innovations
# LK 2024
# LK 2024, PH 2025
easyblock = 'MakeCp'
@ -21,11 +21,10 @@ toolchain = {'name': 'intel', 'version': '2023b'}
# 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.tgz']
patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
patches = ['VASP-%(version)s-intel-hdf5.patch']
checksums = [
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
{'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
@ -48,7 +47,7 @@ prebuildopts += 'unset LIBS && '
buildopts = 'std gam ncl '
parallel = 1
max_parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {

23
v/VASP/VASP-6.4.3-intel-hdf5.patch Normal file
View File

@ -0,0 +1,23 @@
--- arch/makefile.include.intel.orig 2025-03-26 12:38:09.886265967 +0100
+++ arch/makefile.include.intel 2025-03-26 12:40:45.101454496 +0100
@@ -54,15 +54,15 @@
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
-MKLROOT ?= /path/to/your/mkl/installation
+MKLROOT ?= ${MKLROOT}
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
-#CPP_OPTIONS+= -DVASP_HDF5
-#HDF5_ROOT ?= /path/to/your/hdf5/installation
-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
-#INCS += -I$(HDF5_ROOT)/include
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT ?= ${EBROOTHDF5}
+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90

39
z/zlib/zlib-1.2.12.eb
View File

@ -1,39 +0,0 @@
# IT4Innovations 2023
# JK
easyblock = 'ConfigureMake'
name = 'zlib'
version = '1.2.12'
homepage = 'https://www.zlib.net/'
description = """
zlib is designed to be a free, general-purpose, legally unencumbered -- that
is, not covered by any patents -- lossless data-compression library for use
on virtually any computer hardware and operating system.
"""
toolchain = SYSTEM
toolchainopts = {'pic': True}
source_urls = ['https://zlib.net/fossils/']
sources = [SOURCELOWER_TAR_GZ]
patches = ['zlib-%(version)s_fix-CC-logic-in-configure.patch']
checksums = [
'91844808532e5ce316b3c010929493c0244f3d37593afd6de04f71821d5136d9', # zlib-1.2.12.tar.gz
'f35eb05334a4f8d7b40b6c5610a6369f654863b5fa1a19c2507888f918025238', # zlib-1.2.12_fix-CC-logic-in-configure.patch
]
# need to take care of $CFLAGS ourselves with dummy toolchain
# we need to add -fPIC, but should also include -O* option to avoid
# compiling with -O0 (default for GCC)
buildopts = 'CFLAGS="-O2 -fPIC"'
sanity_check_paths = {
'files': ['include/zconf.h', 'include/zlib.h', 'lib/libz.a',
'lib/libz.%s' % SHLIB_EXT],
'dirs': [],
}
moduleclass = 'lib'