From 142bc873b84310384ae505c9346cc6bffa929870 Mon Sep 17 00:00:00 2001 From: sassy Date: Wed, 22 Nov 2023 10:07:50 +0000 Subject: [PATCH 1/3] adding easyconfigs: json-fortran-8.3.0-intel-compilers-2022.1.0.eb, mctc-lib-0.3.1-intel-compilers-2022.1.0.eb, mstore-0.2.0-intel-compilers-2022.1.0.eb --- ...-fortran-8.3.0-intel-compilers-2022.1.0.eb | 31 ++++++++++++++ ...mctc-lib-0.3.1-intel-compilers-2022.1.0.eb | 41 +++++++++++++++++++ .../mstore-0.2.0-intel-compilers-2022.1.0.eb | 37 +++++++++++++++++ 3 files changed, 109 insertions(+) create mode 100644 easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb create mode 100644 easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb create mode 100644 easybuild/easyconfigs/m/mstore/mstore-0.2.0-intel-compilers-2022.1.0.eb diff --git a/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000000..b7db841c2dd --- /dev/null +++ b/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb @@ -0,0 +1,31 @@ +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeMake' + +name = 'json-fortran' +version = '8.3.0' + +homepage = 'https://github.com/jacobwilliams/json-fortran' +description = "JSON-Fortran: A Modern Fortran JSON API" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} + +source_urls = ['https://github.com/jacobwilliams/json-fortran/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['5fe9ad709a726416cec986886503e0526419742e288c4e43f63c1c22026d1e8a'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), +] + +configopts = '-DUSE_GNU_INSTALL_CONVENTION=TRUE' + +runtest = 'check' + +sanity_check_paths = { + 'files': ['lib/libjsonfortran.a', 'lib/libjsonfortran.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000000..e996074a626 --- /dev/null +++ b/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb @@ -0,0 +1,41 @@ +easyblock = 'CMakeMake' + +name = 'mctc-lib' +version = '0.3.1' + +homepage = 'https://grimme-lab.github.io/mctc-lib' +description = """Common tool chain for working with molecular structure data in various +applications. This library provides a unified way to perform operations on +molecular structure data, like reading and writing to common geometry file +formats.""" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} +toolchainopts = {'pic': True} + +github_account = 'grimme-lab' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['03dc8ccba37413da70e55a07cef8e8de53bce33f5bb52c1f8db5fec326abe083'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('json-fortran', '8.3.0'), +] + +configopts = ['-DBUILD_SHARED_LIBS=ON', '-DBUILD_SHARED_LIBS=OFF'] + +sanity_check_paths = { + 'files': ['bin/mctc-convert', 'lib/libmctc-lib.%s' % SHLIB_EXT], + 'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'], +} + +sanity_check_commands = ["mctc-convert --help"] + +# run suite of tests with ctest +runtest = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/m/mstore/mstore-0.2.0-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/m/mstore/mstore-0.2.0-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000000..fb04f173ae1 --- /dev/null +++ b/easybuild/easyconfigs/m/mstore/mstore-0.2.0-intel-compilers-2022.1.0.eb @@ -0,0 +1,37 @@ +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeMake' + +name = 'mstore' +version = '0.2.0' + +homepage = 'https://github.com/grimme-lab/mstore' +description = """Molecular structure store for testing""" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} +toolchainopts = {'pic': True} + +github_account = 'grimme-lab' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['95edba88afbc8013f57f4c818a97c0500cc40b158bed11234c061b2b6d7e480d'] + +builddependencies = [ + ('binutils', '2.38'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('mctc-lib', '0.3.1'), +] + +configopts = '-DBUILD_SHARED_LIBS=ON' + +sanity_check_paths = { + 'files': ['bin/mstore-fortranize', 'bin/mstore-info', 'lib/libmstore.%s' % SHLIB_EXT], + 'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'], +} + +sanity_check_commands = ["mstore-info --help"] + +moduleclass = 'chem' From 95463f59ec5ec8186a1b992791692bbedac5ae51 Mon Sep 17 00:00:00 2001 From: sassy Date: Wed, 22 Nov 2023 12:44:48 +0000 Subject: [PATCH 2/3] Sanity check improved --- .../m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb index e996074a626..3b10964597e 100644 --- a/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb +++ b/easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb @@ -29,7 +29,7 @@ dependencies = [ configopts = ['-DBUILD_SHARED_LIBS=ON', '-DBUILD_SHARED_LIBS=OFF'] sanity_check_paths = { - 'files': ['bin/mctc-convert', 'lib/libmctc-lib.%s' % SHLIB_EXT], + 'files': ['bin/mctc-convert', 'lib/libmctc-lib.a', 'lib/libmctc-lib.%s' % SHLIB_EXT], 'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'], } From 5e67ca569549f51718da85cdeddb7bc446180b15 Mon Sep 17 00:00:00 2001 From: ocaisa Date: Wed, 22 Nov 2023 16:31:19 +0100 Subject: [PATCH 3/3] Add fortran modules to sanity check --- .../json-fortran-8.3.0-intel-compilers-2022.1.0.eb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb b/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb index b7db841c2dd..ad4f0350f35 100644 --- a/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb +++ b/easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb @@ -24,7 +24,8 @@ configopts = '-DUSE_GNU_INSTALL_CONVENTION=TRUE' runtest = 'check' sanity_check_paths = { - 'files': ['lib/libjsonfortran.a', 'lib/libjsonfortran.%s' % SHLIB_EXT], + 'files': ['lib/libjsonfortran.a', 'lib/libjsonfortran.%s' % SHLIB_EXT, + 'include/json_module.mod', 'include/json_parameters.mod'], 'dirs': ['include'], }