mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-03 13:51:32 +01:00
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
This commit is contained in:
Lukas Krupcik
parent
73dfcdf995
commit
995e39ffad
28
h/HyperQueue/HyperQueue-0.22.0.eb
Normal file
28
h/HyperQueue/HyperQueue-0.22.0.eb
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@ -0,0 +1,28 @@
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# IT4Innovations
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# LK 2025
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easyblock = 'PackedBinary'
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name = 'HyperQueue'
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version = '0.22.0'
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homepage = 'https://it4innovations.github.io/hyperqueue/'
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description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
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and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
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and distributes them to fully utilize allocated notes.
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You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
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toolchain = SYSTEM
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source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
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sources = ['hq-v%(version)s-linux-x64.tar.gz']
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checksums = ['8e9c92ce1f802dc8ce24eed503fcf5a774ca982d482ad06cecc5c963852a34d2']
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sanity_check_paths = {
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'files': ['hq'],
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'dirs': [],
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}
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sanity_check_commands = ['hq --version']
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moduleclass = 'devel'
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@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
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patches = ['VASP-%(version)s-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
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{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
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'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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@ -58,7 +57,7 @@ prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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max_parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
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patches = ['VASP-%(version)s-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
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{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
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'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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max_parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
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patches = ['VASP-%(version)s-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
|
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{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
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'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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max_parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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@ -65,4 +64,4 @@ sanity_check_paths = {
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem'
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moduleclass = 'chem'
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23
v/VASP/VASP-6.4.2-intel-hdf5.patch
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23
v/VASP/VASP-6.4.2-intel-hdf5.patch
Normal file
@ -0,0 +1,23 @@
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--- arch/makefile.include.intel.orig 2025-03-26 12:38:09.886265967 +0100
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+++ arch/makefile.include.intel 2025-03-26 12:40:45.101454496 +0100
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@@ -54,15 +54,15 @@
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# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
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# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
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FCL += -qmkl=sequential
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-MKLROOT ?= /path/to/your/mkl/installation
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+MKLROOT ?= ${MKLROOT}
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LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
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INCS =-I$(MKLROOT)/include/fftw
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# HDF5-support (optional but strongly recommended)
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-#CPP_OPTIONS+= -DVASP_HDF5
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-#HDF5_ROOT ?= /path/to/your/hdf5/installation
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-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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-#INCS += -I$(HDF5_ROOT)/include
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+CPP_OPTIONS+= -DVASP_HDF5
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+HDF5_ROOT ?= ${EBROOTHDF5}
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+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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+INCS += -I$(HDF5_ROOT)/include
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# For the VASP-2-Wannier90 interface (optional)
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#CPP_OPTIONS += -DVASP2WANNIER90
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@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
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patches = ['VASP-%(version)s-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
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{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
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'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
|
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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@ -56,7 +55,7 @@ prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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max_parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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67
v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb
Normal file
67
v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb
Normal file
@ -0,0 +1,67 @@
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# IT4Innovations
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# LK 2025
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.3'
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versionsuffix = '-libxc-7.0.0-test'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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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."""
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toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.14.0'),
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('Wannier90', '3.1.0', '-serial'),
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('libxc', '7.0.0', '-intel-compilers-2022.2.1-nofhc', True),
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]
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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# compile with libxc
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prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && '
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prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && '
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prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && '
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prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
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'dirs': []
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem'
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@ -22,11 +22,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
|
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# how to get access to the code
|
||||
sources = ['%(namelower)s.%(version)s.tgz']
|
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patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
|
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patches = ['VASP-%(version)s-intel-hdf5.patch']
|
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checksums = [
|
||||
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
|
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{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
|
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'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
|
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{'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
|
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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")'
|
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||||
moduleclass = 'chem'
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||||
moduleclass = 'chem'
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||||
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@ -1,5 +1,5 @@
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# IT4Innovations
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||||
# LK 2024
|
||||
# LK 2024, PH 2025
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||||
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||||
easyblock = 'MakeCp'
|
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|
||||
@ -21,11 +21,10 @@ toolchain = {'name': 'intel', 'version': '2022b'}
|
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# 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 = {
|
||||
|
||||
@ -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 '
|
||||
|
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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
23
v/VASP/VASP-6.4.3-intel-hdf5.patch
Normal 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
|
||||
@ -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'
|
||||
Loading…
x
Reference in New Issue
Block a user