Merge branch 'it4i-barbora'

o/OpenMX/OpenMX-3.9-foss-2022b.eb

@@ -42,44 +42,21 @@ dependencies = [
     ('ELPA', '2022.05.001'),
     ('FFTW', '3.3.10'),
     ('OpenMPI', '4.1.4'),
-<<<<<<< HEAD
-<<<<<<< HEAD
     ('OpenBLAS', '0.3.21'),
-=======
->>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50
-=======
-    ('OpenBLAS', '0.3.21'),
->>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f
 ]
 
 
 files_to_copy = [
-<<<<<<< HEAD
-<<<<<<< HEAD
     ('%(sourcepath)s/*', '%(builddir)s/openmx3.9/source'),
-=======
-    ('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'),
->>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50
-    ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work')
-]
-
-#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"'
-
-
-<<<<<<< HEAD
-=======
     ('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'),
     ('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work')
 ]
 
->>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f
 #build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
 
 
 #build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && sed -i "s|-I/opt/intel/mkl/include/fftw|-I/apps/all/FFTW/3.3.10-GCC-12.2.0/include|g" makefile && sed -i "s|-I./elpa-2018.05.001|-I/apps/all/ELPA/2022.05.001-foss-2022b/include|g" makefile && make CFLAGS=\"-O3 -fopenmp\"'
 
-
-
 # The third party packages should be installed separately and added as
 # dependencies.  The exception is w90, which is force built
 
@@ -93,18 +70,7 @@ buildopts = 'CFLAGS="-O3 -fopenmp" \
              LIBS="-L/apps/all/OpenBLAS/0.3.21-GCC-12.2.0/lib -lopenblas -L/apps/all/FFTW/3.3.10-GCC-12.2.0/lib -lfftw3 -L/apps/all/ELPA/2022.05.001-foss-2022b/lib -lelpa -lpthread -lm -ldl" \
              MPIFC=mpif90 \
              MPICC=mpicc'
-<<<<<<< HEAD
-=======
-build_cmd = 'cd /dev/shm/easybuild/build/OpenMX/3.9/foss-2022b/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
 
-# The third party packages should be installed separately and added as
-# dependencies.  The exception is w90, which is force built
-#buildopts = 'all'
->>>>>>> 68e9d9eacfeb69e5e35ca50c309124a475ebae50
-
-=======
->>>>>>> 3938b9c60bc59d837f27e5fa487de341ea90a72f
-# parallel build tends to fail
 parallel = 0
 
 moduleclass = 'chem'

v/VASP/VASP-6.4.3-NVHPC-23.5-CUDA-12.2.0.eb

@@ -0,0 +1,81 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.4.3'
+local_cudaversion = '12.2.0'
+versionsuffix = '-CUDA-%s' % local_cudaversion
+
+homepage = 'https://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.
+
+This is a GPU-enabled build.
+
+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 the ID of your VASP license, list of authorized users for whom you require access,
+and their email which is associated with your license (use only https://support.it4i.cz/rt).
+We are responsible for verifying your licenses.
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '23.5-CUDA-12.2.0'}
+toolchainopts = {'pic': True}
+
+# 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']
+checksums = [
+    {'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
+    {'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
+     'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
+]
+
+dependencies = [
+    ('OpenMPI', '4.1.6'),
+    ('FFTW.MPI', '3.3.10'),
+    ('FFTW', '3.3.10'),
+    ('imkl', '2022.2.1', '', True),
+    ('ScaLAPACK', '3.0'),
+    ('HDF5', '1.14.3'),
+    ('QD', '2.3.17'),
+]
+
+prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+# 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 && '
+
+prebuildopts += 'sed -i "s|cuda12.1|cuda12.3|g" makefile.include && '
+
+buildopts = 'std gam ncl '
+
+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')
+add_property('arch', 'gpu')
+"""
+
+
+moduleclass = 'chem'

v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0.eb

@@ -0,0 +1,81 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.4.3'
+local_cudaversion = '12.3.0'
+versionsuffix = '-CUDA-%s' % local_cudaversion
+
+homepage = 'https://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.
+
+This is a GPU-enabled build.
+
+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 the ID of your VASP license, list of authorized users for whom you require access,
+and their email which is associated with your license (use only https://support.it4i.cz/rt).
+We are responsible for verifying your licenses.
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
+toolchainopts = {'pic': True}
+
+# 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']
+checksums = [
+    {'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
+    {'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
+     'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
+]
+
+dependencies = [
+    ('OpenMPI', '4.1.6'),
+    ('FFTW.MPI', '3.3.10'),
+    ('FFTW', '3.3.10'),
+    ('imkl', '2022.2.1', '', True),
+    ('ScaLAPACK', '3.0'),
+    ('HDF5', '1.14.3'),
+    ('QD', '2.3.17'),
+]
+
+prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+# 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 && '
+
+prebuildopts += 'sed -i "s|cuda12.1|cuda12.3|g" makefile.include && '
+
+buildopts = 'std gam ncl '
+
+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')
+add_property('arch', 'gpu')
+"""
+
+
+moduleclass = 'chem'