mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-15 19:28:06 +01:00
abe0e4a429
new file: g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb new file: l/LAMMPS/LAMMPS-20200505-intel-2020a.eb
55 lines
1.6 KiB
Plaintext
55 lines
1.6 KiB
Plaintext
# IT4Innovations 2020
|
|
|
|
easyblock = 'CmdCp'
|
|
|
|
name = 'LAMMPS'
|
|
version = '20200505'
|
|
|
|
homepage = 'http://lammps.sandia.gov'
|
|
description = """LAMMPS is a classical molecular dynamics code,
|
|
and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
|
|
Has potentials for solid-state materials (metals, semiconductors) and soft
|
|
matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
|
|
It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
|
|
meso, or continuum scale.
|
|
"""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020a'}
|
|
|
|
source_urls = ['https://github.com/lammps/lammps/archive']
|
|
sources = ['patch_5May2020.tar.gz']
|
|
|
|
dependencies = [
|
|
('tbb', '2017.6.196', '', True),
|
|
('gperftools', '2.7', '', True),
|
|
]
|
|
|
|
builddependencies = [
|
|
# ('Py', '3.6', '', True),
|
|
('CMake', '3.13.1', '', True),
|
|
]
|
|
|
|
# deprecated MEAM, REAX
|
|
|
|
local_commands = "cd src && "
|
|
local_commands += "make yes-kokkos && make yes-user-meamc && "
|
|
local_commands += "make yes-user-phonon && make yes-misc && "
|
|
local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
|
|
local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
|
|
local_commands += "make yes-user-reaxc && make yes-user-omp && "
|
|
local_commands += "make yes-spin && make yes-user-diffraction && "
|
|
local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
|
|
|
|
cmds_map = [('.*', local_commands)]
|
|
|
|
files_to_copy = [
|
|
(['src/lammps'], 'bin'),
|
|
]
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/lammps'],
|
|
'dirs': [''],
|
|
}
|
|
|
|
moduleclass = 'chem'
|