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-rw-r--r--var/spack/repos/builtin/packages/lammps/package.py92
1 files changed, 68 insertions, 24 deletions
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py
index 5f96f150c7..3aeb584bf6 100644
--- a/var/spack/repos/builtin/packages/lammps/package.py
+++ b/var/spack/repos/builtin/packages/lammps/package.py
@@ -1,8 +1,7 @@
-# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
-
from spack import *
import datetime as dt
@@ -21,6 +20,8 @@ class Lammps(CMakePackage, CudaPackage):
tags = ['ecp', 'ecp-apps']
version('master', branch='master')
+ version('20210310', sha256='25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474')
+ version('20201029', sha256='759705e16c1fedd6aa6e07d028cc0c78d73c76b76736668420946a74050c3726')
version('20200721', sha256='845bfeddb7b667799a1a5dbc166b397d714c3d2720316604a979d3465b4190a9')
version('20200630', sha256='413cbfabcc1541a339c7a4ab5693fbeb768f46bb1250640ba94686c6e90922fc')
version('20200505', sha256='c49d77fd602d28ebd8cf10f7359b9fc4d14668c72039028ed7792453d416de73')
@@ -60,11 +61,19 @@ class Lammps(CMakePackage, CudaPackage):
supported_packages = ['asphere', 'body', 'class2', 'colloid', 'compress',
'coreshell', 'dipole', 'granular', 'kspace',
'kokkos', 'latte', 'manybody', 'mc', 'meam', 'misc',
- 'molecule', 'mpiio', 'peri', 'poems', 'python',
- 'qeq', 'replica', 'rigid', 'shock', 'snap', 'spin',
- 'srd', 'user-atc', 'user-h5md', 'user-lb',
- 'user-meamc', 'user-misc', 'user-netcdf', 'user-omp',
- 'user-reaxc', 'voronoi']
+ 'mliap', 'molecule', 'mpiio', 'opt', 'peri', 'poems',
+ 'python', 'qeq', 'replica', 'rigid', 'shock', 'snap',
+ 'spin', 'srd', 'user-atc', 'user-adios',
+ 'user-awpmd', 'user-bocs', 'user-cgsdk',
+ 'user-colvars', 'user-diffraction', 'user-dpd',
+ 'user-drude', 'user-eff', 'user-fep', 'user-h5md',
+ 'user-lb', 'user-manifold', 'user-meamc',
+ 'user-mesodpd', 'user-mesont', 'user-mgpt',
+ 'user-misc', 'user-mofff', 'user-netcdf', 'user-omp',
+ 'user-phonon', 'user-plumed', 'user-ptm', 'user-qtb',
+ 'user-reaction', 'user-reaxc', 'user-sdpd',
+ 'user-smd', 'user-smtbq', 'user-sph', 'user-tally',
+ 'user-uef', 'user-yaff', 'voronoi']
for pkg in supported_packages:
variant(pkg, default=False,
@@ -79,6 +88,8 @@ class Lammps(CMakePackage, CudaPackage):
description='Build with png support')
variant('ffmpeg', default=True,
description='Build with ffmpeg support')
+ variant('kim', default=True,
+ description='Build with KIM support')
variant('openmp', default=True, description='Build with OpenMP')
variant('opencl', default=False, description='Build with OpenCL')
variant('exceptions', default=False,
@@ -95,7 +106,6 @@ class Lammps(CMakePackage, CudaPackage):
depends_on('blas', when='+user-atc')
depends_on('lapack', when='+user-atc')
depends_on('opencl', when='+opencl')
-
depends_on('latte@1.0.1', when='@:20180222+latte')
depends_on('latte@1.1.1:', when='@20180316:20180628+latte')
depends_on('latte@1.2.1:', when='@20180629:20200505+latte')
@@ -107,10 +117,14 @@ class Lammps(CMakePackage, CudaPackage):
depends_on('mpi', when='+user-h5md')
depends_on('hdf5', when='+user-h5md')
depends_on('jpeg', when='+jpeg')
+ depends_on('kim-api', when='+kim')
depends_on('libpng', when='+png')
depends_on('ffmpeg', when='+ffmpeg')
depends_on('kokkos+deprecated_code+shared@3.0', when='@20200303+kokkos')
depends_on('kokkos+shared@3.1:', when='@20200505:+kokkos')
+ depends_on('adios2', when='+user-adios')
+ depends_on('plumed', when='+user-plumed')
+ depends_on('eigen@3:', when='+user-smd')
conflicts('+cuda', when='+opencl')
conflicts('+body', when='+poems@:20180628')
@@ -123,11 +137,28 @@ class Lammps(CMakePackage, CudaPackage):
conflicts('+user-misc', when='~manybody')
conflicts('%gcc@9:', when='@:20200303+openmp')
conflicts('+kokkos', when='@:20200227')
- conflicts('+meam', when='@20181212:')
- conflicts('+user-meamc', when='@:20181212')
+ conflicts(
+ '+meam', when='@20181212:',
+ msg='+meam was removed after @20181212, use +user-meamc instead')
+ conflicts(
+ '+user-meamc', when='@:20181212',
+ msg='+user-meamc only added @20181212, use +meam instead')
+ conflicts(
+ '+user-reaction', when='@:20200303',
+ msg='+user-reaction only supported for version 20200505 and later')
+ conflicts('+mliap', when='~snap')
+ conflicts(
+ '+user-adios +mpi', when='^adios2~mpi',
+ msg='With +user-adios, mpi setting for adios2 and lammps must be the same')
+ conflicts(
+ '+user-adios ~mpi', when='^adios2+mpi',
+ msg='With +user-adios, mpi setting for adios2 and lammps must be the same')
patch("lib.patch", when="@20170901")
patch("660.patch", when="@20170922")
+ patch("https://github.com/lammps/lammps/commit/562300996285fdec4ef74542383276898555af06.patch",
+ sha256="7e1610dad4d8203b45ca6dc2c1f97d02a40f98a5e9778f51a3dbcc30ea1dc717",
+ when="@20200721 +cuda")
root_cmakelists_dir = 'cmake'
@@ -141,15 +172,12 @@ class Lammps(CMakePackage, CudaPackage):
pkg_prefix = 'PKG'
args = [
- '-DBUILD_SHARED_LIBS={0}'.format(
- 'ON' if '+lib' in spec else 'OFF'),
- '-DLAMMPS_EXCEPTIONS={0}'.format(
- 'ON' if '+exceptions' in spec else 'OFF'),
+ self.define_from_variant('BUILD_SHARED_LIBS', 'lib'),
+ self.define_from_variant('LAMMPS_EXCEPTIONS', 'exceptions'),
'-D{0}_MPI={1}'.format(
mpi_prefix,
'ON' if '+mpi' in spec else 'OFF'),
- '-DBUILD_OMP={0}'.format(
- 'ON' if '+openmp' in spec else 'OFF'),
+ self.define_from_variant('BUILD_OMP', 'openmp'),
]
if spec.satisfies('+cuda'):
args.append('-DPKG_GPU=ON')
@@ -157,8 +185,7 @@ class Lammps(CMakePackage, CudaPackage):
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch != 'none':
args.append('-DGPU_ARCH=sm_{0}'.format(cuda_arch[0]))
- args.append('-DCUDA_MPS_SUPPORT={0}'.format(
- 'ON' if '+cuda_mps' in spec else 'OFF'))
+ args.append(self.define_from_variant('CUDA_MPS_SUPPORT', 'cuda_mps'))
elif spec.satisfies('+opencl'):
args.append('-DPKG_GPU=ON')
args.append('-DGPU_API=opencl')
@@ -168,12 +195,9 @@ class Lammps(CMakePackage, CudaPackage):
if spec.satisfies('@20180629:+lib'):
args.append('-DBUILD_LIB=ON')
- args.append('-DWITH_JPEG={0}'.format(
- 'ON' if '+jpeg' in spec else 'OFF'))
- args.append('-DWITH_PNG={0}'.format(
- 'ON' if '+png' in spec else 'OFF'))
- args.append('-DWITH_FFMPEG={0}'.format(
- 'ON' if '+ffmpeg' in spec else 'OFF'))
+ args.append(self.define_from_variant('WITH_JPEG', 'jpeg'))
+ args.append(self.define_from_variant('WITH_PNG', 'png'))
+ args.append(self.define_from_variant('WITH_FFMPEG', 'ffmpeg'))
for pkg in self.supported_packages:
opt = '-D{0}_{1}'.format(pkg_prefix, pkg.upper())
@@ -181,13 +205,33 @@ class Lammps(CMakePackage, CudaPackage):
args.append('{0}=ON'.format(opt))
else:
args.append('{0}=OFF'.format(opt))
+ if '+kim' in spec:
+ args.append('-DPKG_KIM=ON')
if '+kspace' in spec:
if '^fftw' in spec:
args.append('-DFFT=FFTW3')
if '^mkl' in spec:
args.append('-DFFT=MKL')
+ if '^amdfftw' in spec:
+ fftw_prefix = spec['amdfftw'].prefix
+ args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
+ args.append('-DFFTW_INCLUDE_DIRS={0}'
+ .format(fftw_prefix.include))
+ args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
if '+kokkos' in spec:
args.append('-DEXTERNAL_KOKKOS=ON')
+ if '+user-adios' in spec:
+ args.append('-DADIOS2_DIR={0}'.format(self.spec['adios2'].prefix))
+ if '+user-plumed' in spec:
+ args.append('-DDOWNLOAD_PLUMED=no')
+ if '+shared' in self.spec['plumed']:
+ args.append('-DPLUMED_MODE=shared')
+ else:
+ args.append('-DPLUMED_MODE=static')
+ if '+user-smd' in spec:
+ args.append('-DDOWNLOAD_EIGEN3=no')
+ args.append('-DEIGEN3_INCLUDE_DIR={0}'.format(
+ self.spec['eigen'].prefix.include))
return args
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2025-07-16 14:38:24 +0000