[mctc-lib] [package list]

mctc-lib/0.5.2-cpeGNU-26.03 (mctc-lib-0.5.2-cpeGNU-26.03.eb)

Install with the EasyBuild-user module:

eb mctc-lib-0.5.2-cpeGNU-26.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider mctc-lib/0.5.2-cpeGNU-26.03.

EasyConfig:

easyblock = 'CMakeMake'

name =    'mctc-lib'
version = '0.5.2'

homepage = 'https://grimme-lab.github.io/mctc-lib'

whatis = [
    'Description: Modular computation toolchain library for quantum chemistry file IO'
]

description = """
Common toolchain 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': 'cpeGNU', 'version': '26.03'}
toolchain_opts = {'pic': True}

github_account = 'grimme-lab'
source_urls =    [GITHUB_SOURCE]
sources =        ['v%(version)s.tar.gz']
checksums =      ['25b2a3d18343079e92449b9c8d73a23fa8dc0ede2faf5c94ad6cfa4676355133']

build_deps = [
    ('buildtools', '%(toolchain_version)s', '', SYSTEM),
]

pre_configure_opts = 'module unload cray-libsci cray-mpich xpmem rocm && '
pre_install_opts = pre_test_opts = pre_build_opts = pre_configure_opts

configure_opts = [
    '-DBUILD_SHARED_LIBS=OFF', 
    '-DBUILD_SHARED_LIBS=ON'
]

# run suite of tests with ctest
run_test = True

post_install_cmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    'cd ../%(namelower)s-%(version)s && cp AGENTS.md LICENSE README.md %(installdir)s/share/licenses/%(name)s',   
]

sanity_check_paths = {
    'files': ['bin/mctc-convert', 'lib/libmctc-lib.a', f'lib/libmctc-lib.{SHLIB_EXT}'],
    'dirs':  ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'],
}

sanity_check_cmds = [
    'pkg-config --validate mctc-lib',
    f'pkg-config --exact-version={version} mctc-lib',
    'mctc-convert --help'
]

env_mod_category = 'chem'

[mctc-lib] [package list]