From ddaa9d5d8120b104d2de4934855e6fc5bcc3b518 Mon Sep 17 00:00:00 2001
From: Hubertus van Dam <hubertus.vandam@uni-due.de>
Date: Mon, 13 Jan 2025 18:28:05 +0100
Subject: [PATCH] pace: new package (#47561)

* 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>
---
 .../repos/builtin/packages/lammps/package.py  |  3 +-
 .../repos/builtin/packages/pace/package.py    | 41 +++++++++++++++++++
 2 files changed, 43 insertions(+), 1 deletion(-)
 create mode 100644 var/spack/repos/builtin/packages/pace/package.py

diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py
index ea81e92fe48..17ad7a620f1 100644
--- a/var/spack/repos/builtin/packages/lammps/package.py
+++ b/var/spack/repos/builtin/packages/lammps/package.py
@@ -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")
diff --git a/var/spack/repos/builtin/packages/pace/package.py b/var/spack/repos/builtin/packages/pace/package.py
new file mode 100644
index 00000000000..9523ebfd794
--- /dev/null
+++ b/var/spack/repos/builtin/packages/pace/package.py
@@ -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