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pace: new package (#47561)

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* Adding the PACE library to the LAMMPS build
* Adding the PACE library for ML-PACE in LAMMPS

---------

Co-authored-by: Richard Berger <rberger@lanl.gov>
This commit is contained in:
Hubertus van Dam 2025-01-13 18:28:05 +01:00 committed by GitHub
parent b878fe5555
commit ddaa9d5d81
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2 changed files with 43 additions and 1 deletions
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3
var/spack/repos/builtin/packages/lammps/package.py
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@ -502,6 +502,7 @@ def url_for_version(self, version):
"misc": {},
"ml-hdnnp": {"when": "@20210702:"},
"ml-iap": {"when": "@20210702:"},
"ml-pace": {"when": "@20210702:"},
"ml-pod": {"when": "@20221222:"},
"ml-rann": {"when": "@20210702:"},
"ml-snap": {"when": "@20210702:"},
@ -583,7 +584,6 @@ def url_for_version(self, version):
"vtk": {"when": "@20210702:"},
"yaff": {"when": "@20210702:"},
# "mdi": {"when": "@20210702:"}, no mdi package
# "ml-pace": {"when": "@20210702:"}, no pace package
# "ml-quip": {"when": "@20210702:"}, no quip package
# "scafacos": {"when": "@20210702:"}, no scafacos package
# "user-quip": {"when": "@20190201:20210527"}, no quip package
@ -716,6 +716,7 @@ def url_for_version(self, version):
depends_on("plumed", when="+plumed")
depends_on("eigen@3:", when="+user-smd")
depends_on("eigen@3:", when="+machdyn")
depends_on("pace", when="+ml-pace", type="build")
depends_on("py-cython", when="+mliap+python", type="build")
depends_on("py-cython", when="+ml-iap+python", type="build")
depends_on("py-pip", when="+python", type="build")

41
var/spack/repos/builtin/packages/pace/package.py Normal file
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@ -0,0 +1,41 @@
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class Pace(CMakePackage):
"""interatomic Potentials in Atomic Cluster Expansion (PACE)
This library is required to build the ML-PACE module
in LAMMPS.
The library was developed at the Interdisciplinary Centre
for Advanced Materials Simulation (ICAMS), Ruhr University Bochum
See `Phys Rev Mat 6 013804 (2022)<https://doi.org/10.1103/PhysRevMaterials.6.013804>`__ and
`Phys Rev B 99 014104 (2019)<https://doi.org/10.1103/PhysRevB.99.014104>`__ for details.
"""
maintainers("hjjvandam", "rbberger")
homepage = (
"https://www.icams.de/institute/departments-groups/atomistic-modelling-and-simulation/"
)
git = "https://github.com/ICAMS/lammps-user-pace.git"
license("GPL-2.0-or-later", checked_by="hjjvandam")
version("main", branch="main")
version(
"2023.11.25.2", tag="v.2023.11.25.fix2", commit="e60e850359b918ca93a5e9329548a58d31f4b12b"
)
variant("pic", default=True, description="Build position independent code")
depends_on("yaml-cpp")
depends_on("cnpy")
def cmake_args(self):
args = [self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic")]
return args