mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-03 13:51:32 +01:00
new file: c/CRYSTAL/CRYSTAL-23-intel-compilers-2021.4.0-OpenMPI-4.1.1-1.0.1-Pdistrib.eb
new file: c/CRYSTAL/CRYSTAL23-ifort_i64.patch new file: c/CRYSTAL/CRYSTAL23-ifort_i64_omp.patch new file: f/ffnvcodec/ffnvcodec-12.2.72.0.eb new file: p/PyQt6/PyQt-6.8.1-GCCcore-13.3.0.eb new file: w/Wayland/Wayland-1.23.0-GCCcore-13.3.0.eb new file: x/XALT/XALT-3.1.4.eb
This commit is contained in:
Lukas Krupcik
parent
54213bdbef
commit
e6fff1ea94
@ -0,0 +1,52 @@
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# IT4Innovations
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# LK 2025
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easyblock = 'MakeCp'
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name = 'CRYSTAL'
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version = '23'
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versionsuffix = '-OpenMPI-4.1.1-1.0.1-Pdistrib'
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homepage = 'http://www.crystal.unito.it'
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description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
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gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
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Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
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Density-Functional Theory) can be used."""
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toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
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toolchainopts = {'optarch': 'march=core-avx2'}
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dependencies = [
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('OpenMPI', '4.1.1'),
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('imkl', '2021.4.0', '', True),
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]
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sources = [
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'crystal23_v1_0_1_Linux-ifort21.4_Pdistrib.tar',
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'utils23.tar',
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'documentation23.tar'
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]
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patches = ['CRYSTAL23-ifort_i64.patch']
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checksums = [
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'130ecac55434d476b9e24dc39b2cdf317bdd45d00631f616d95923ef82f86ac8',
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'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
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'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c',
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'48145e3ee5fd1826fb2ccea686b00fe168a7956e62e41809dfbc335f98439e6b'
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]
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prebuildopts = "cd build && "
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buildopts = "all"
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parallel = 1
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files_to_copy = [
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(['bin/Linux-ifort_i64/*/*'], 'bin'),
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(['utils23/*'], 'utils23'),
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(['*.pdf'], 'documentation'),
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]
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sanity_check_paths = {
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'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
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'dirs': [],
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}
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moduleclass = 'chem'
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@ -5,7 +5,7 @@ easyblock = 'MakeCp'
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name = 'CRYSTAL'
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version = '23'
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versionsuffix = '-1.0.1-PdistribOMP'
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versionsuffix = '-OpenMPI-4.1.1-1.0.1-PdistribOMP'
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homepage = 'http://www.crystal.unito.it'
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description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
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@ -13,22 +13,30 @@ gradient, electronic wave function and properties of periodic systems. Hartree-F
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Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
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Density-Functional Theory) can be used."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
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toolchainopts = {'optarch': 'march=core-avx2'}
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dependencies = [
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('OpenMPI', '4.1.1'),
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('imkl', '2021.4.0', '', True),
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]
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sources = [
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'crystal23_v1_0_1_Linux-ifort21.4_PdistribOMP.tar',
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'utils23.tar',
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'documentation23.tar'
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]
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patches = ['CRYSTAL23-ifort_i64_omp.patch']
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checksums = [
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'90d737792f530e4094b97f1caaa1eea944df882212211c5ebb38676e60af5df3',
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'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
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'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c'
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'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c',
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'7dab15caee31988b3c551eaab57282b2fc1ab5f997784eeaa7656c04ed86f7e5'
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]
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#prebuildopts = 'tar -xf utils23.tar &&'
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prebuildopts = "cd build && "
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buildopts = "all"
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parallel = 1
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files_to_copy = [
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@ -38,7 +46,7 @@ files_to_copy = [
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]
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sanity_check_paths = {
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'files': ['bin/crystalOMP', 'bin/properties'],
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'files': ['bin/crystalOMP', 'bin/properties', 'bin/PcrystalOMP', 'bin/Pproperties'],
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'dirs': [],
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}
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49
c/CRYSTAL/CRYSTAL23-ifort_i64.patch
Normal file
49
c/CRYSTAL/CRYSTAL23-ifort_i64.patch
Normal file
@ -0,0 +1,49 @@
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--- build/Xmakes/Linux-ifort_i64.inc.orig 2022-10-13 03:12:09.000000000 +0200
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+++ build/Xmakes/Linux-ifort_i64.inc 2025-03-14 09:56:54.008977099 +0100
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@@ -1,10 +1,10 @@
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# For Linux based on x86_64 arch, using Intel Fortran Compiler
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-F90 = ifort
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+F90 = mpif90
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LD = $(F90)
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-PLD = ifort
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+PLD = mpif90
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-F90COMMON = -stand=f08 -diag-disable 7373 -diag-error=5198,6182,6893,6916,6919,7374,7416,7423,8089,8586 \
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+F90COMMON = -stand=none -diag-disable 7373 -diag-error=5198,6182,6893,6916,6919,7374,7416,7423,8089,8586 \
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-align -static-intel -cxxlib
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F90FLAGS = $(F90COMMON) -O3 -march=core-avx2
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F90BASIS = $(F90COMMON) -O0
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@@ -13,18 +13,28 @@
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F90FIXED = -FI
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F90FREE = -FR
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SAVEMOD = -module $(MODDIR)
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-INCMOD = -I$(MODDIR)
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+INCMOD = -I$(MODDIR) -I/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib
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LDFLAGS = $(F90FLAGS)
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-LDLIBS = $(LIBXCFUN) -lm
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+#LDLIBS = $(LIBXCFUN) -lm
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#LDLIBS =
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+LDLIBS = $(LIBXCFUN) -Wl,--start-group \
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+ $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \
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+ $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl -lmpi
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+
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+LDLIBS = $(LIBXCFUN) -Wl,--start-group \
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+ $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \
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+ $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
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+ -liomp5 -lpthread -lm -ldl \
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+ -L/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib -lmpi
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+
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MXMB = $(OBJDIR)/libmxm.o
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MACHINE_C=mach_linux
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-CC = icc
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+CC = mpicc
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CFLAGS = -O2 -vec-report0 -Wall -diag-disable 177,279,383,869,981,1418,1419,1572 -DNDEBUG
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-CXX = icpc
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+CXX = mpicc
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CXXFLAGS = $(CFLAGS) -fno-rtti -fno-exceptions
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# MPI harness
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29
c/CRYSTAL/CRYSTAL23-ifort_i64_omp.patch
Normal file
29
c/CRYSTAL/CRYSTAL23-ifort_i64_omp.patch
Normal file
@ -0,0 +1,29 @@
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--- build/Xmakes/Linux-ifort_i64_omp.inc.orig 2022-10-18 19:05:08.000000000 +0200
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+++ build/Xmakes/Linux-ifort_i64_omp.inc 2025-03-12 12:28:29.892035627 +0100
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@@ -13,17 +13,23 @@
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F90FIXED = -FI
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F90FREE = -FR
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SAVEMOD = -module $(MODDIR)
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-INCMOD = -I$(MODDIR)
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+INCMOD = -I$(MODDIR) -I/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib
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LDFLAGS = $(F90FLAGS)
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EIGENV = $(OBJDIR)/diag_lapack.o
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MATMULT = $(OBJDIR)/mult_blas.o
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MKLPATH = $(MKLROOT)/lib/intel64
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+#LDLIBS = $(LIBXCFUN) -Wl,--start-group \
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+#$(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_intel_thread.a \
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+#$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl
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+#LDLIBS =
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+
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LDLIBS = $(LIBXCFUN) -Wl,--start-group \
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$(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_intel_thread.a \
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-$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl
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-#LDLIBS =
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+$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_openmpi_lp64.a \
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+-L/apps/all/OpenMPI/4.1.1-intel-compilers-2021.4.0/lib -lmpi -lmpi_usempif08 -lmpi_mpifh \
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+-Wl,--end-group -liomp5 -lpthread -lm -ldl
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MXMB = $(OBJDIR)/libmxm.o
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32
f/ffnvcodec/ffnvcodec-12.2.72.0.eb
Normal file
32
f/ffnvcodec/ffnvcodec-12.2.72.0.eb
Normal file
@ -0,0 +1,32 @@
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easyblock = 'ConfigureMake'
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name = 'ffnvcodec'
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version = '12.2.72.0'
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homepage = 'https://git.videolan.org/?p=ffmpeg/nv-codec-headers.git'
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description = """FFmpeg nvidia headers. Adds support for nvenc and nvdec. Requires Nvidia GPU and drivers to be present
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(picked up dynamically)."""
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toolchain = SYSTEM
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sources = [{
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'git_config': {
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'url': 'https://git.videolan.org/git/ffmpeg/',
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'repo_name': 'nv-codec-headers',
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'tag': 'n%(version)s',
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},
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'filename': SOURCE_TAR_GZ,
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}]
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checksums = ['39374e68968d5fac52cc9bc03ae9a79eefc66dcefbf9750ba00ae3084952adb1']
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skipsteps = ['configure']
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preinstallopts = 'sed -i "s|PREFIX =.*|PREFIX ?= %(installdir)s|" Makefile && '
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sanity_check_paths = {
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'files': ['include/ffnvcodec/nvEncodeAPI.h', 'lib/pkgconfig/ffnvcodec.pc'],
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'dirs': [],
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}
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moduleclass = 'lib'
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84
p/PyQt6/PyQt-6.8.1-GCCcore-13.3.0.eb
Normal file
84
p/PyQt6/PyQt-6.8.1-GCCcore-13.3.0.eb
Normal file
@ -0,0 +1,84 @@
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# IT4Innovations
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# LK 2026
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easyblock = 'Bundle'
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name = 'PyQt6'
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version = '6.8.1'
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homepage = 'https://www.riverbankcomputing.com/software/pyqt'
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description = """PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company.
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This bundle includes PyQtWebEngine, a set of Python bindings for The Qt Company’s Qt WebEngine framework."""
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toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
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toolchainopts = {'cstd': 'c++11'}
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builddependencies = [('binutils', '2.42')]
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dependencies = [
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('Python', '3.12.3'),
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('Qt6', '6.7.2'),
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]
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default_easyblock = 'PythonPackage'
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local_pylibdir = '%(installdir)s/lib/python%(pyshortver)s/site-packages'
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local_pyqt6_sip_install = "sip-install --verbose --target-dir " + local_pylibdir + " "
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local_pyqt6_sip_install += "--confirm-license --no-designer-plugin --no-qml-plugin --no-tools"
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local_pyqtweb_configopts = "configure.py --verbose --destdir=%s/PyQt5 " % local_pylibdir
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local_pyqtweb_configopts += "--apidir=%(installdir)s/qsci --pyqt-sipdir=%(builddir)s/PyQt5-%(version)s/sip "
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local_pyqtweb_configopts += "--no-stubs --no-dist-info"
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local_setup_env = "export PATH=%(installdir)s/bin:$PATH && "
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local_setup_env += "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && "
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local_sipver = '6.10.0'
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components = [
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('SIP', local_sipver, {
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'source_urls': [PYPI_SOURCE],
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'sources': [SOURCELOWER_TAR_GZ],
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'checksums': ['fa0515697d4c98dbe04d9e898d816de1427e5b9ae5d0e152169109fd21f5d29c'],
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'start_dir': 'sip-%s' % local_sipver,
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'use_pip': True,
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'options': {'modulename': 'PyQt6.sip'},
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}),
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('PyQt-builder', '1.10.1', {
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||||
'source_urls': [PYPI_SOURCE],
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'sources': [SOURCE_TAR_GZ],
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'checksums': ['967b0c7bac0331597e9f8c5b336660f173a9896830b721d6d025e14bde647e17'],
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||||
'start_dir': 'PyQt-builder-%(version)s',
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||||
'use_pip': True,
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||||
}),
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||||
('PyQt6_sip', '13.10.0', {
|
||||
'source_urls': [PYPI_SOURCE],
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||||
'sources': [SOURCELOWER_TAR_GZ],
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'checksums': ['d6daa95a0bd315d9ec523b549e0ce97455f61ded65d5eafecd83ed2aa4ae5350'],
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||||
'start_dir': 'pyqt6_sip-%(version)s',
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'use_pip': True,
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||||
}),
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(name, version, {
|
||||
'source_urls': [PYPI_SOURCE],
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||||
'sources': [SOURCELOWER_TAR_GZ],
|
||||
'checksums': ['91d937d6166274fafd70f4dee11a8da6dbfdb0da53de05f5d62361ddf775e256'],
|
||||
'easyblock': 'Binary',
|
||||
'start_dir': 'pyqt6-%(version)s',
|
||||
'skipsteps': ['configure', 'build'],
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'install_cmd': local_setup_env + local_pyqt6_sip_install,
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/pyqt-bundle', 'bin/sip-build', 'bin/sip-install'],
|
||||
'dirs': ['lib/python%(pyshortver)s/site-packages'],
|
||||
}
|
||||
|
||||
sanity_check_commands = [
|
||||
"python -c 'import PyQt6.QtCore'",
|
||||
]
|
||||
|
||||
modextrapaths = {
|
||||
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
|
||||
'QT_INSTALL_DATA': 'qsci',
|
||||
}
|
||||
|
||||
moduleclass = 'vis'
|
||||
63
w/Wayland/Wayland-1.23.0-GCCcore-13.3.0.eb
Normal file
63
w/Wayland/Wayland-1.23.0-GCCcore-13.3.0.eb
Normal file
@ -0,0 +1,63 @@
|
||||
# Author: Jasper Grimm (UoY)
|
||||
# URL of Wayland download changed to GitLab due to changes upstream
|
||||
# Author: J. Sassmannshausen (Imperial College London/UK)
|
||||
easyblock = 'Bundle'
|
||||
|
||||
name = 'Wayland'
|
||||
version = '1.23.0'
|
||||
|
||||
homepage = 'https://wayland.freedesktop.org/'
|
||||
description = """
|
||||
Wayland is a project to define a protocol for a compositor to talk to
|
||||
its clients as well as a library implementation of the protocol. The
|
||||
compositor can be a standalone display server running on Linux kernel
|
||||
modesetting and evdev input devices, an X application, or a wayland
|
||||
client itself. The clients can be traditional applications, X servers
|
||||
(rootless or fullscreen) or other display servers.
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.29.3'),
|
||||
('Meson', '1.4.0'),
|
||||
('Ninja', '1.12.1'),
|
||||
('pkgconf', '2.2.0'),
|
||||
('binutils', '2.42'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('libffi', '3.4.5'),
|
||||
('expat', '2.6.2'),
|
||||
('libxml2', '2.12.7'),
|
||||
]
|
||||
|
||||
default_easyblock = 'MesonNinja'
|
||||
default_component_specs = {
|
||||
'start_dir': '%(namelower)s-%(version)s',
|
||||
}
|
||||
|
||||
components = [
|
||||
('wayland', version, {
|
||||
'source_urls': ['https://gitlab.freedesktop.org/wayland/%(namelower)s/-/releases/%(version)s/downloads'],
|
||||
'checksums': ['05b3e1574d3e67626b5974f862f36b5b427c7ceeb965cb36a4e6c2d342e45ab2'],
|
||||
'sources': [SOURCE_TAR_XZ],
|
||||
'configopts': "-Ddocumentation=false",
|
||||
}),
|
||||
('wayland-protocols', '1.36', {
|
||||
'source_urls': ['https://gitlab.freedesktop.org/wayland/%(namelower)s/-/releases/%(version)s/downloads'],
|
||||
'checksums': ['71fd4de05e79f9a1ca559fac30c1f8365fa10346422f9fe795f74d77b9ef7e92'],
|
||||
'sources': [SOURCE_TAR_XZ],
|
||||
'preconfigopts': "PKG_CONFIG_PATH=%(installdir)s/lib/pkgconfig:$PKG_CONFIG_PATH "
|
||||
}),
|
||||
]
|
||||
|
||||
_libs = ['lib/libwayland-%s.%s' % (x, SHLIB_EXT) for x in ['client', 'cursor', 'egl', 'server']]
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/wayland-scanner'] + _libs,
|
||||
'dirs': ['lib'],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["wayland-scanner --help", "wayland-scanner --version"]
|
||||
|
||||
moduleclass = 'vis'
|
||||
66
x/XALT/XALT-3.1.4.eb
Normal file
66
x/XALT/XALT-3.1.4.eb
Normal file
@ -0,0 +1,66 @@
|
||||
# IT4Innovations
|
||||
# LK 2025
|
||||
|
||||
name = 'XALT'
|
||||
version = '3.1.4'
|
||||
|
||||
homepage = 'https://github.com/xalt/xalt'
|
||||
description = """XALT is a tool to allow a site to track user executables
|
||||
and library usage on a cluster. When installed it can tell a site what are
|
||||
the top executables by Node-Hours or by the number of users or the number
|
||||
of times it is run. XALT 2 also tracks library usage as well. XALT 2 can
|
||||
also track package use by R, MATLAB or Python. It tracks both MPI and
|
||||
non-MPI programs."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
# The location of XALT configuration file must be specified via
|
||||
# 'config_py' easyconfig parameter. You can edit the easyconfig file,
|
||||
# or use 'eb --try-amend=config_py=<path>'. " See
|
||||
# https://xalt.readthedocs.io/en/latest/030_site_filtering.html for
|
||||
# more information.
|
||||
config_py = "/apps/.xalt/IT4I_config.py"
|
||||
|
||||
# The name of the system must be specified via the 'syshost'
|
||||
# easyconfig parameter. You can edit the easyconfig file, or use 'eb
|
||||
# --try-amend=syshost=<string>'. See
|
||||
# https://xalt.readthedocs.io/en/latest/020_site_configuration.html
|
||||
# for more information.
|
||||
syshost = "env_var:CLUSTERNAME"
|
||||
|
||||
# The XALT transmission method must be specified via the
|
||||
# 'transmission' easyconfig parameter. You can edit the easyconfig
|
||||
# file, or use 'eb --try-amend=transmission=<string>'. See
|
||||
# https://xalt.readthedocs.io/en/latest/020_site_configuration.html
|
||||
# for more information.
|
||||
transmission = "file"
|
||||
file_prefix = "/ramdisk/.xalt"
|
||||
|
||||
# Additional options
|
||||
executable_tracking = True
|
||||
gpu_tracking = False
|
||||
logging_url = None
|
||||
mysql = True
|
||||
scalar_sampling = True
|
||||
static_cxx = False
|
||||
|
||||
source_urls = ['https://github.com/xalt/xalt/archive/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
checksums = ['3a877c3456b40d2a25ba0703db489506473cb3828cd477857620827063edcbef']
|
||||
|
||||
builddependencies = [
|
||||
('cURL', '7.76.0'),
|
||||
('flex', '2.6.4'),
|
||||
('util-linux', '2.36'),
|
||||
]
|
||||
|
||||
osdependencies = [
|
||||
('bc'),
|
||||
('coreutils'),
|
||||
('libelf-dev', 'elfutils-libelf-devel'),
|
||||
OS_PKG_OPENSSL_DEV,
|
||||
]
|
||||
|
||||
preconfigopts = "export PATH_TO_PYTHON=/usr/bin/python3.9 && "
|
||||
|
||||
moduleclass = 'lib'
|
||||
Loading…
x
Reference in New Issue
Block a user