mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-03 13:51:32 +01:00
modified: c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb
new file: l/libxc/libxc-6.1.0-intel-compilers-2022.2.1-nofhc.eb new file: l/libxc/libxc-7.0.0-intel-compilers-2022.2.1-nofhc.eb new file: s/s3cmd/s3cmd-2.4.0-GCCcore-14.2.0-Python-3.11.1.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb new file: 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.eb
This commit is contained in:
Pavel Holba
parent
7bde659876
commit
ff55967438
@ -14,13 +14,16 @@ Sham Hamiltonians (that adopt an Exchange-Correlation potential following the po
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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}
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_MPPdistrib.tar']
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#crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
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sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
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patches = ['/apps/easybuild/easyconfigs-it4i/c/CRYSTAL/CRYSTAL17-mpibin.patch']
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checksums = [
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||||
'0100bf931f0f2cae27dfde87ff63e9bba950af61ecfef31c7a864e4240b00e4e',
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'a1bf09c0919f13f20f089f5cd5ede302c3e7ad4077d1d078501594e172b96c62',
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'986d4fc46a5e8084e732d88f4ef7c065c59ccfa0cb41e6cad612fb3492b00614',
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]
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62
l/libxc/libxc-6.1.0-intel-compilers-2022.2.1-nofhc.eb
Normal file
62
l/libxc/libxc-6.1.0-intel-compilers-2022.2.1-nofhc.eb
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@ -0,0 +1,62 @@
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# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '6.1.0'
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versionsuffix = '-nofhc'
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homepage = 'https://libxc.gitlab.io'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'opt': True}
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source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = [('9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f',
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'a3aa16915942543031a5d9c4a92c439ce54249bdcda8c91c4e69e65329dc9a54')]
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builddependencies = [
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('CMake', '3.24.3'),
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('Perl', '5.36.0'),
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]
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
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# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
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# (like ABINIT, which requires "3rd derivatives of energy")
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# see also https://github.com/pyscf/pyscf/issues/1103
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local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
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# Disable fhc, this needs to support codes (like VASP) relying on the projector augmented wave (PAW) approach
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local_common_configopts += ' -DDISABLE_FHC=ON'
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
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# this is required when RPATH linking is used
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pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
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}
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sanity_check_commands = ['xc-info 1']
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moduleclass = 'chem'
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62
l/libxc/libxc-7.0.0-intel-compilers-2022.2.1-nofhc.eb
Normal file
62
l/libxc/libxc-7.0.0-intel-compilers-2022.2.1-nofhc.eb
Normal file
@ -0,0 +1,62 @@
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# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '7.0.0'
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versionsuffix = '-nofhc'
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homepage = 'https://libxc.gitlab.io'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'opt': True}
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source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = [('9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f',
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'8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77')]
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builddependencies = [
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('CMake', '3.24.3'),
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('Perl', '5.36.0'),
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]
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
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# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
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# (like ABINIT, which requires "3rd derivatives of energy")
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# see also https://github.com/pyscf/pyscf/issues/1103
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local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
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# Disable fhc, this needs to support codes (like VASP) relying on the projector augmented wave (PAW) approach
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local_common_configopts += ' -DDISABLE_FHC=ON'
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
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# this is required when RPATH linking is used
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pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
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}
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sanity_check_commands = ['xc-info 1']
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moduleclass = 'chem'
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42
s/s3cmd/s3cmd-2.4.0-GCCcore-14.2.0-Python-3.11.1.eb
Normal file
42
s/s3cmd/s3cmd-2.4.0-GCCcore-14.2.0-Python-3.11.1.eb
Normal file
@ -0,0 +1,42 @@
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# IT4Innovations
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# LK 2023
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# Je to kravina, ale postup je spustit, pockat az to spadne, spustit s -x, zkopirovat modulefile, pridat do nej
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# prepend_path("PYTHONPATH", pathJoin(root, "lib/python3.10/site-packages")), udelat odkaz do tools/s3cmd a je to
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easyblock = 'PythonBundle'
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name = 's3cmd'
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version = '2.3.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://pypi.python.org/pypi/s3cmd'
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description = """S3cmd is a free command line tool and client for uploading, retrieving and managing data in Amazon S3 and other cloud storage service providers that use the S3 protocol, such as Google Cloud Storage or DreamHost DreamObjects. It is best suited for power users who are familiar with command line programs. It is also ideal for batch scripts and automated backup to S3, triggered from cron, etc."""
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toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
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builddependencies = [
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('binutils', '2.39'),
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]
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dependencies = [
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('Python', '3.10.8'),
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]
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use_pip = True
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download_dep_fail = True
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exts_list = [
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('python-magic', '0.4.27', {
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'checksums': ['c1ba14b08e4a5f5c31a302b7721239695b2f0f058d125bd5ce1ee36b9d9d3c3b'],
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}),
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(name, version, {
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'checksums': ['15330776e7ff993d8ae0ac213bf896f210719e9b91445f5f7626a8fa7e74e30b'],
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}),
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]
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sanity_check_paths = {
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'files': ['bin/s3cmd'],
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'dirs': ['lib/python%(pyshortver)s/site-packages/'],
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}
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moduleclass = 'tools'
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68
v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb
Normal file
68
v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb
Normal file
@ -0,0 +1,68 @@
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# IT4Innovations
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# PH 2025
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.2'
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versionsuffix = '-libxc-6.1.0'
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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-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.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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]
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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', '6.1.0', '-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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68
v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb
Normal file
68
v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb
Normal file
@ -0,0 +1,68 @@
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# IT4Innovations
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# PH 2025
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.2'
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versionsuffix = '-libxc-7.0.0'
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homepage = 'http://www.vasp.at'
|
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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.
|
||||
|
||||
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 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."""
|
||||
|
||||
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']
|
||||
checksums = [
|
||||
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
|
||||
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
|
||||
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
|
||||
]
|
||||
|
||||
# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
||||
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
|
||||
dependencies = [
|
||||
('HDF5', '1.14.0'),
|
||||
('Wannier90', '3.1.0', '-serial'),
|
||||
('libxc', '7.0.0', '-intel-compilers-2022.2.1-nofhc', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# 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 && '
|
||||
|
||||
# compile with libxc
|
||||
prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && '
|
||||
prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
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")'
|
||||
|
||||
moduleclass = 'chem'
|
||||
68
v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb
Normal file
68
v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb
Normal file
@ -0,0 +1,68 @@
|
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# IT4Innovations
|
||||
# PH 2025
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.4.3'
|
||||
versionsuffix = '-libxc-6.1.0'
|
||||
|
||||
homepage = 'http://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.
|
||||
|
||||
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 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."""
|
||||
|
||||
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']
|
||||
checksums = [
|
||||
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
|
||||
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
|
||||
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
|
||||
]
|
||||
|
||||
# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
||||
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
|
||||
dependencies = [
|
||||
('HDF5', '1.14.0'),
|
||||
('Wannier90', '3.1.0', '-serial'),
|
||||
('libxc', '6.1.0', '-intel-compilers-2022.2.1-nofhc', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# 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 && '
|
||||
|
||||
# compile with libxc
|
||||
prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && '
|
||||
prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
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")'
|
||||
|
||||
moduleclass = 'chem'
|
||||
68
v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
Normal file
68
v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
Normal file
@ -0,0 +1,68 @@
|
||||
# IT4Innovations
|
||||
# PH 2025
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.4.3'
|
||||
versionsuffix = '-libxc-7.0.0'
|
||||
|
||||
homepage = 'http://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.
|
||||
|
||||
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 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."""
|
||||
|
||||
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']
|
||||
checksums = [
|
||||
{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
|
||||
{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch':
|
||||
'2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
|
||||
]
|
||||
|
||||
# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
||||
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
|
||||
dependencies = [
|
||||
('HDF5', '1.14.0'),
|
||||
('Wannier90', '3.1.0', '-serial'),
|
||||
('libxc', '7.0.0', '-intel-compilers-2022.2.1-nofhc', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# 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 && '
|
||||
|
||||
# compile with libxc
|
||||
prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && '
|
||||
prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && '
|
||||
prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
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")'
|
||||
|
||||
moduleclass = 'chem'
|
||||
Loading…
x
Reference in New Issue
Block a user