lammps: enable scafacos (#47638)
* Enable Scafacos in LAMMPS * lammps: make scafacos work with +lib --------- Co-authored-by: Richard Berger <rberger@lanl.gov>
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@ -399,7 +399,7 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
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depends_on("cxx", type="build")
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depends_on("cxx", type="build")
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# scafacos, ml-quip, qmmm require C, but not available in Spack
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# ml-quip, qmmm require C, but not available in Spack
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for c_pkg in (
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for c_pkg in (
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"adios",
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"adios",
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"atc",
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"atc",
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@ -407,15 +407,15 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
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"electrode",
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"electrode",
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"h5md",
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"h5md",
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"kim",
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"kim",
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"mdi",
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"ml-pod",
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"ml-pod",
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"rheo",
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"rheo",
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"scafacos",
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"tools",
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"tools",
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):
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):
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depends_on("c", type="build", when=f"+{c_pkg}")
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depends_on("c", type="build", when=f"+{c_pkg}")
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# scafacos, ml-quip require Fortran, but not available in Spack
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# ml-quip require Fortran, but not available in Spack
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for fc_pkg in ("kim",):
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for fc_pkg in ("kim", "scafacos"):
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depends_on("fortran", type="build", when=f"+{fc_pkg}")
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depends_on("fortran", type="build", when=f"+{fc_pkg}")
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stable_versions = {
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stable_versions = {
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@ -543,6 +543,7 @@ def url_for_version(self, version):
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"rheo": {"when": "@20240829:"},
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"rheo": {"when": "@20240829:"},
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"replica": {},
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"replica": {},
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"rigid": {"default": True},
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"rigid": {"default": True},
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"scafacos": {"when": "@20210702:"},
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"shock": {},
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"shock": {},
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"smtbq": {"when": "@20210702:"},
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"smtbq": {"when": "@20210702:"},
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"snap": {"when": "@:20210527"},
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"snap": {"when": "@:20210527"},
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@ -596,9 +597,7 @@ def url_for_version(self, version):
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"vtk": {"when": "@20210702:"},
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"vtk": {"when": "@20210702:"},
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"yaff": {"when": "@20210702:"},
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"yaff": {"when": "@20210702:"},
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# "ml-quip": {"when": "@20210702:"}, no quip package
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# "ml-quip": {"when": "@20210702:"}, no quip package
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# "scafacos": {"when": "@20210702:"}, no scafacos package
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# "user-quip": {"when": "@20190201:20210527"}, no quip package
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# "user-quip": {"when": "@20190201:20210527"}, no quip package
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# "user-scafacos": {"when": "@20180905:20210527"}, no scafacos package
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}
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}
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for pkg_name, pkg_options in supported_packages.items():
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for pkg_name, pkg_options in supported_packages.items():
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@ -741,6 +740,8 @@ def url_for_version(self, version):
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with when(_n2p2_cond):
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with when(_n2p2_cond):
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depends_on("n2p2@2.1.4:")
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depends_on("n2p2@2.1.4:")
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depends_on("n2p2+shared", when="+lib")
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depends_on("n2p2+shared", when="+lib")
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depends_on("scafacos", when="+scafacos")
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depends_on("scafacos cflags=-fPIC cxxflags=-fPIC fflags=-fPIC", when="+scafacos+lib")
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depends_on("vtk", when="+user-vtk")
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depends_on("vtk", when="+user-vtk")
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depends_on("vtk", when="+vtk")
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depends_on("vtk", when="+vtk")
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depends_on("hipcub", when="~kokkos +rocm")
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depends_on("hipcub", when="~kokkos +rocm")
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