[DFTD4] [package list]

DFTD4/3.7.0-cpeGNU-26.03 (DFTD4-3.7.0-cpeGNU-26.03.eb)

Install with the EasyBuild-user module:

eb DFTD4-3.7.0-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 DFTD4/3.7.0-cpeGNU-26.03.

EasyConfig:

easyblock = 'MesonNinja'

name =    'DFTD4'
version = '3.7.0'

homepage= 'https://github.com/dftd4/dftd4'

whatis = [
    'Description: DFTD4: Generally Applicable Atomic-Charge Dependent London Dispersion Correction'
]

description = """
Generally Applicable Atomic-Charge Dependent London Dispersion Correction.

Citation
========
The authors of the package ask to always cite the following papers:

Eike Caldeweyher, Christoph Bannwarth and Stefan Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian
Spicher, Christoph Bannwarth and Stefan Grimme, J. Chem Phys, 2019, 150, 154122.
DOI: 10.1063/1.5090222 chemrxiv: 10.26434/chemrxiv.7430216

Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert and Stefan Grimme, Phys. Chem.
Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
chemrxiv: 10.26434/chemrxiv.10299428

License
=======
This project is free software: you can redistribute it and/or modify it under the
terms of the Lesser GNU General Public License as published by the Free Software
Foundation, either version 3 of the License, or (at your option) any later version.


"""

toolchain = {'name': 'cpeGNU', 'version': '26.03'}

source_urls = [f'https://github.com/dftd4/dftd4/releases/download/v{version}/']
sources =     [f'dftd4-{version}.tar.xz']
patches =     ['DFTD4-3.7.0.patch']
checksums =   [
    '4e8749df6852bf863d5d1831780a2d30e9ac4afcfebbbfe5f6a6a73d06d6c6ee', # dftd4-3.7.0.tar.xz
    '73ba5ec7c061c9b82f1791049defa28695c03753b56aa273a1e35076657b5a97'  # DFTD4-3.7.0.patch
]

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

pre_configure_opts = 'export FC=ftn && export CC=cc &&'
# Add API v2 for VASP compatibility
configure_opts = '-Dlapack=custom -Dapi_v2=true'

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

sanity_check_paths = {
    'files' : ['bin/dftd4','lib/libdftd4.a','include/dftd4.h'],
    'dirs' :  ['bin','lib','include']
}

sanity_check_cmds = [
    'pkg-config --validate dftd4',
    f'pkg-config --exact-version={version} dftd4',
    'dftd4 --version'
]

env_mod_category = 'chem'

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