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| author | Rémi Lacroix <remi.lacroix@idris.fr> | 2023-01-25 02:15:23 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-01-24 17:15:23 -0800 |
| commit | ff3dbe939472025539fd630ec79171321bdc3547 (patch) | |
| tree | 460877cc1c17bb22924d29f2670d51b25cd42df1 | |
| parent | 90d00f8a599ade2d43a5977788639a7952ad1840 (diff) | |
| download | spack-ff3dbe939472025539fd630ec79171321bdc3547.tar.gz spack-ff3dbe939472025539fd630ec79171321bdc3547.tar.bz2 spack-ff3dbe939472025539fd630ec79171321bdc3547.tar.xz spack-ff3dbe939472025539fd630ec79171321bdc3547.zip | |
LAMMPS: Add package ml-hdnnp. (#35133)
First added as user-hdnnp in version 20210527.
| -rw-r--r-- | var/spack/repos/builtin/packages/lammps/package.py | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py index 45745cee63..b0e1674bda 100644 --- a/var/spack/repos/builtin/packages/lammps/package.py +++ b/var/spack/repos/builtin/packages/lammps/package.py @@ -232,6 +232,7 @@ class Lammps(CMakePackage, CudaPackage): "meam", "misc", "mliap", + "ml-hdnnp", "ml-iap", "ml-snap", "molecule", @@ -262,6 +263,7 @@ class Lammps(CMakePackage, CudaPackage): "user-eff", "user-fep", "user-h5md", + "user-hdnnp", "user-intel", "user-lb", "user-manifold", @@ -412,6 +414,9 @@ class Lammps(CMakePackage, CudaPackage): depends_on("py-numpy", when="+mliap+python") depends_on("py-numpy", when="+ml-iap+python") depends_on("py-setuptools", when="@20220217:+python", type="build") + depends_on("n2p2@2.1.4:", when="+user-hdnnp") + depends_on("n2p2@2.1.4:", when="+ml-hdnnp") + depends_on("n2p2+shared", when="+lib ^n2p2") conflicts("+cuda", when="+opencl") conflicts("+body", when="+poems@:20180628") @@ -604,6 +609,19 @@ class Lammps(CMakePackage, CudaPackage): ) conflicts("+h5md", when="@:20210527", msg="+h5md only added @20210702, use +user-h5md instead") conflicts( + "+user-hdnnp", when="@:20210514", msg="+user-hdnnp was introduced in version @20210527" + ) + conflicts( + "+user-hdnnp", + when="@20210702:", + msg="+user-hdnnp was removed after @20210527, use +ml-hdnnp instead", + ) + conflicts( + "+ml-hdnnp", + when="@:20210527", + msg="+ml-hdnnp only added @20210702, use +user-hdnnp instead", + ) + conflicts( "+user-intel", when="@20210702:", msg="+user-intel was removed after @20210527, use +intel instead", @@ -938,6 +956,9 @@ class Lammps(CMakePackage, CudaPackage): if "+user-smd" in spec or "+machdyn" in spec: args.append("-DDOWNLOAD_EIGEN3=no") args.append("-DEIGEN3_INCLUDE_DIR={0}".format(self.spec["eigen"].prefix.include)) + if "+user-hdnnp" in spec or "+ml-hdnnp" in spec: + args.append("-DDOWNLOAD_N2P2=no") + args.append("-DN2P2_DIR={0}".format(self.spec["n2p2"].prefix)) return args |