mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-11 01:12:11 +01:00
30fb098f83
new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.3.0.eb new file: f/fypp/fypp-3.2-foss-2023a.eb new file: p/PyTorch/PyTorch-2.4.1-foss-2023b-CUDA-12.4.0.eb new file: t/tblite/tblite-0.3.0-foss-2023a.eb new file: t/tblite/tblite-0.4.0-foss-2023a.eb
27 lines
794 B
Plaintext
27 lines
794 B
Plaintext
# IT4Innovations
|
|
# PH 2024
|
|
|
|
easyblock = 'CMakeMake'
|
|
|
|
name = 'tblite'
|
|
version = '0.3.0'
|
|
|
|
homepage = 'http://www.example.com'
|
|
description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental."""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2023a'}
|
|
|
|
import os
|
|
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
|
toolchainopts = {'optarch': 'march=core-avx2'}
|
|
|
|
source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/']
|
|
sources = ['v%(version)s.tar.gz']
|
|
checksums = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27']
|
|
|
|
builddependencies = [
|
|
('CMake', '3.26.3'),
|
|
]
|
|
|
|
moduleclass = 'lib'
|