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LAMMPS: Add package ml-hdnnp. (#35133)

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First added as user-hdnnp in version 20210527.
This commit is contained in:
Rémi Lacroix
2023-01-25 02:15:23 +01:00
committed by GitHub
parent 90d00f8a59
commit ff3dbe9394
1 changed files with 21 additions and 0 deletions
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21
var/spack/repos/builtin/packages/lammps/package.py
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@@ -232,6 +232,7 @@ def url_for_version(self, version):
"meam", "meam",
"misc", "misc",
"mliap", "mliap",
"ml-hdnnp",
"ml-iap", "ml-iap",
"ml-snap", "ml-snap",
"molecule", "molecule",
@@ -262,6 +263,7 @@ def url_for_version(self, version):
"user-eff", "user-eff",
"user-fep", "user-fep",
"user-h5md", "user-h5md",
"user-hdnnp",
"user-intel", "user-intel",
"user-lb", "user-lb",
"user-manifold", "user-manifold",
@@ -412,6 +414,9 @@ def url_for_version(self, version):
depends_on("py-numpy", when="+mliap+python") depends_on("py-numpy", when="+mliap+python")
depends_on("py-numpy", when="+ml-iap+python") depends_on("py-numpy", when="+ml-iap+python")
depends_on("py-setuptools", when="@20220217:+python", type="build") 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("+cuda", when="+opencl")
conflicts("+body", when="+poems@:20180628") conflicts("+body", when="+poems@:20180628")
@@ -603,6 +608,19 @@ def url_for_version(self, version):
msg="+user-h5md was removed after @20210527, use +h5md instead", msg="+user-h5md was removed after @20210527, use +h5md instead",
) )
conflicts("+h5md", when="@:20210527", msg="+h5md only added @20210702, use +user-h5md instead") 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( conflicts(
"+user-intel", "+user-intel",
when="@20210702:", when="@20210702:",
@@ -938,6 +956,9 @@ def cmake_args(self):
if "+user-smd" in spec or "+machdyn" in spec: if "+user-smd" in spec or "+machdyn" in spec:
args.append("-DDOWNLOAD_EIGEN3=no") args.append("-DDOWNLOAD_EIGEN3=no")
args.append("-DEIGEN3_INCLUDE_DIR={0}".format(self.spec["eigen"].prefix.include)) 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 return args