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Commit 5dafcef1 authored by Sebastian Achilles's avatar Sebastian Achilles
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add easyconfig libxc

parent 60227d35
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...@@ -64,6 +64,7 @@ TWEAKABLE_DEPENDENCIES = { ...@@ -64,6 +64,7 @@ TWEAKABLE_DEPENDENCIES = {
'CUDA': '11.5', 'CUDA': '11.5',
'Mesa': ('OpenGL', '2021b'), 'Mesa': ('OpenGL', '2021b'),
'libglvnd': ('OpenGL', '2021b'), 'libglvnd': ('OpenGL', '2021b'),
'libxc': '5.1.7',
'glu': ('OpenGL', '2021b'), 'glu': ('OpenGL', '2021b'),
'glew': ('OpenGL', '2021b'), 'glew': ('OpenGL', '2021b'),
} }
...@@ -202,6 +203,7 @@ def inject_site_contact(ec, site_contacts): ...@@ -202,6 +203,7 @@ def inject_site_contact(ec, site_contacts):
# ec[key] = value # ec[key] = value
return ec return ec
def parse_hook(ec, *args, **kwargs): def parse_hook(ec, *args, **kwargs):
"""Custom parse hook to manage installations intended for JSC systems.""" """Custom parse hook to manage installations intended for JSC systems."""
...@@ -253,6 +255,7 @@ def parse_hook(ec, *args, **kwargs): ...@@ -253,6 +255,7 @@ def parse_hook(ec, *args, **kwargs):
" eb --robot=$EASYBUILD_ROBOT:$EBROOTEASYBUILD/easybuild/easyconfigs --try-update-deps ...." " eb --robot=$EASYBUILD_ROBOT:$EBROOTEASYBUILD/easybuild/easyconfigs --try-update-deps ...."
) )
def tweak_dependencies(ec): def tweak_dependencies(ec):
for dep_type in ["dependencies", "builddependencies"]: for dep_type in ["dependencies", "builddependencies"]:
dependencies = ec[dep_type] dependencies = ec[dep_type]
...@@ -282,12 +285,14 @@ def tweak_dependencies(ec): ...@@ -282,12 +285,14 @@ def tweak_dependencies(ec):
return ec return ec
def tweak_moduleclass(ec): def tweak_moduleclass(ec):
if ec['name'] in SIDECOMPILERS: if ec['name'] in SIDECOMPILERS:
ec['moduleclass'] = 'sidecompiler' ec['moduleclass'] = 'sidecompiler'
return ec return ec
def inject_site_contact_and_user_labels(ec): def inject_site_contact_and_user_labels(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# Check where installations are going to go and add appropriate site contact # Check where installations are going to go and add appropriate site contact
...@@ -322,6 +327,7 @@ def inject_site_contact_and_user_labels(ec): ...@@ -322,6 +327,7 @@ def inject_site_contact_and_user_labels(ec):
return ec return ec
def inject_gpu_property(ec): def inject_gpu_property(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# Check if CUDA is in the dependencies, if so add the GPU Lmod tag # Check if CUDA is in the dependencies, if so add the GPU Lmod tag
...@@ -340,6 +346,7 @@ def inject_gpu_property(ec): ...@@ -340,6 +346,7 @@ def inject_gpu_property(ec):
return ec return ec
def inject_hidden_property(ec): def inject_hidden_property(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# Check if the module should be installed as hidden # Check if the module should be installed as hidden
...@@ -354,6 +361,7 @@ def inject_hidden_property(ec): ...@@ -354,6 +361,7 @@ def inject_hidden_property(ec):
) )
return ec return ec
def inject_modaltsoftname(ec): def inject_modaltsoftname(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# Check if we need to use 'modaltsoftname' # Check if we need to use 'modaltsoftname'
...@@ -368,6 +376,7 @@ def inject_modaltsoftname(ec): ...@@ -368,6 +376,7 @@ def inject_modaltsoftname(ec):
) )
return ec return ec
def inject_ucx_features(ec): def inject_ucx_features(ec):
# UCX require to load UCX-settings # UCX require to load UCX-settings
ec_dict = ec.asdict() ec_dict = ec.asdict()
...@@ -388,6 +397,7 @@ end ...@@ -388,6 +397,7 @@ end
return ec return ec
def inject_mpi_features(ec): def inject_mpi_features(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# MPIs are a family (in the Lmod sense) and require to load mpi-settings # MPIs are a family (in the Lmod sense) and require to load mpi-settings
...@@ -409,6 +419,7 @@ family("mpi") ...@@ -409,6 +419,7 @@ family("mpi")
return ec return ec
def inject_compiler_features(ec): def inject_compiler_features(ec):
ec_dict = ec.asdict() ec_dict = ec.asdict()
# Compilers are are a family (in the Lmod sense) # Compilers are are a family (in the Lmod sense)
...@@ -431,6 +442,7 @@ def inject_compiler_features(ec): ...@@ -431,6 +442,7 @@ def inject_compiler_features(ec):
return ec return ec
def pre_ready_hook(self, *args, **kwargs): def pre_ready_hook(self, *args, **kwargs):
"When we are building something, do some checks for bad behaviour" "When we are building something, do some checks for bad behaviour"
ec = self.cfg ec = self.cfg
......
...@@ -21,7 +21,7 @@ builddependencies = [ ...@@ -21,7 +21,7 @@ builddependencies = [
('Python', '3.9.6'), ('Python', '3.9.6'),
] ]
dependencies = [ dependencies = [
('libxc', '5.1.6'), ('libxc', '5.1.7'),
('netCDF', '4.8.1'), ('netCDF', '4.8.1'),
('netCDF-Fortran', '4.5.3'), ('netCDF-Fortran', '4.5.3'),
('HDF5', '1.12.1'), ('HDF5', '1.12.1'),
......
...@@ -21,7 +21,7 @@ builddependencies = [ ...@@ -21,7 +21,7 @@ builddependencies = [
('Python', '3.9.6'), ('Python', '3.9.6'),
] ]
dependencies = [ dependencies = [
('libxc', '5.1.6'), ('libxc', '5.1.7'),
('netCDF', '4.8.1'), ('netCDF', '4.8.1'),
('netCDF-Fortran', '4.5.3'), ('netCDF-Fortran', '4.5.3'),
('HDF5', '1.12.1'), ('HDF5', '1.12.1'),
......
easyblock = 'CMakeMake' easyblock = 'CMakeMake'
name = 'libxc' name = 'libxc'
version = '5.1.6' version = '5.1.7'
homepage = 'https://www.tddft.org/programs/libxc' homepage = 'https://www.tddft.org/programs/libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory. description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
...@@ -12,7 +12,7 @@ toolchain = {'name': 'GCC', 'version': '11.2.0'} ...@@ -12,7 +12,7 @@ toolchain = {'name': 'GCC', 'version': '11.2.0'}
source_urls = [ source_urls = [
'https://www.tddft.org/programs/libxc/down.php?file=%(version)s/'] 'https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
sources = [SOURCE_TAR_GZ] sources = [SOURCE_TAR_GZ]
checksums = ['0d0496513114ed84987c32649912f9a65d234696dab13a4b00ce8c420bfc0a1d'] checksums = ['1a818fdfe5c5f74270bc8ef0c59064e8feebcd66b8f642c08aecc1e7d125be34']
builddependencies = [ builddependencies = [
('CMake', '3.21.1'), ('CMake', '3.21.1'),
......
easyblock = 'CMakeMake' easyblock = 'CMakeMake'
name = 'libxc' name = 'libxc'
version = '5.1.6' version = '5.1.7'
homepage = 'https://www.tddft.org/programs/libxc' homepage = 'https://www.tddft.org/programs/libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory. description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
...@@ -12,7 +12,7 @@ toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'} ...@@ -12,7 +12,7 @@ toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
source_urls = [ source_urls = [
'https://www.tddft.org/programs/libxc/down.php?file=%(version)s/'] 'https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
sources = [SOURCE_TAR_GZ] sources = [SOURCE_TAR_GZ]
checksums = ['02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9'] checksums = ['1a818fdfe5c5f74270bc8ef0c59064e8feebcd66b8f642c08aecc1e7d125be34']
builddependencies = [ builddependencies = [
('CMake', '3.21.1'), ('CMake', '3.21.1'),
......
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