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DFTD4/4.0.2-cpeGNU-25.03 (DFTD4-4.0.2-cpeGNU-25.03.eb)

Install with the EasyBuild-user module: 

eb DFTD4-4.0.2-cpeGNU-25.03.eb -r
To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider DFTD4/4.0.2-cpeGNU-25.03.

EasyConfig:

easyblock = 'MesonNinja'

name = 'DFTD4'
version = '4.0.2'

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': '25.03'}

source_urls = ['https://github.com/dftd4/dftd4/releases/download/v4.0.2/']
sources =     ['dftd4-4.0.2-source.tar.xz']
checksums =   ['ed4a6a3ba0a89b8d6825bf11724dee647fd8ee6272e7822e0cbd9847994eb872']

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

dependencies = [
     ('mctc-lib', '0.5.0')
]

preconfigopts = 'export FC=ftn && export CC=cc &&'

# Add API v2 for VASP compatibility
configopts = '-Dlapack=custom -Dapi_v2=true'

sanity_check_paths = {
    'files' : ['bin/dftd4','lib/libdftd4.a','include/dftd4.h'],
    'dirs' :  ['bin','lib64','include']
}

sanity_check_commands = ["dftd4 --version"]

moduleclass = 'chem'

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