1 files changed, 93 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/bigdft-liborbs/package.py b/var/spack/repos/builtin/packages/bigdft-liborbs/package.py
new file mode 100644
index 0000000000..80545c7db5
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+++ b/var/spack/repos/builtin/packages/bigdft-liborbs/package.py
@@ -0,0 +1,93 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class BigdftLiborbs(AutotoolsPackage, CudaPackage):
+    """BigDFT-liborbs: a library for orbital treatments in DFT."""
+
+    homepage = "https://bigdft.org/"
+    url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.5/bigdft-suite-1.9.5.tar.gz"
+    git = "https://gitlab.com/l_sim/bigdft-suite.git"
+
+    version("develop", branch="devel")
+    version("1.9.5", sha256="5fe51e92bb746569207295feebbcd154ce4f1b364a3981bace75c45e983b2741")
+    version("1.9.4", sha256="fa22115e6353e553d2277bf054eb73a4710e92dfeb1ed9c5bf245337187f393d")
+    version("1.9.3", sha256="f5f3da95d7552219f94366b4d2a524b2beac988fb2921673a65a128f9a8f0489")
+
+    variant("mpi", default=True, description="Enable MPI support")
+    variant("openmp", default=True, description="Enable OpenMP support")
+    variant("scalapack", default=True, description="Enable SCALAPACK support")
+    variant(
+        "shared", default=True, description="Build shared libraries"
+    )  # Not default in bigdft, but is typically the default expectation
+
+    depends_on("autoconf", type="build")
+    depends_on("automake", type="build")
+    depends_on("libtool", type="build")
+
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("mpi", when="+mpi")
+    depends_on("scalapack", when="+scalapack")
+
+    for vers in ["1.9.3", "1.9.4", "1.9.5", "develop"]:
+        depends_on(f"bigdft-futile@{vers}", when=f"@{vers}")
+        depends_on(f"bigdft-atlab@{vers}", when=f"@{vers}")
+
+    configure_directory = "liborbs"
+
+    def configure_args(self):
+        spec = self.spec
+        prefix = self.prefix
+
+        openmp_flag = []
+        if "+openmp" in spec:
+            openmp_flag.append(self.compiler.openmp_flag)
+
+        linalg = []
+        if "+scalapack" in spec:
+            linalg.append(spec["scalapack"].libs.ld_flags)
+        linalg.append(spec["lapack"].libs.ld_flags)
+        linalg.append(spec["blas"].libs.ld_flags)
+
+        args = [
+            f"FCFLAGS={' '.join(openmp_flag)}",
+            f"--with-ext-linalg={' '.join(linalg)}",
+            f"--with-moduledir={prefix.include}",
+            f"--prefix={prefix}",
+        ]
+
+        if spec.satisfies("+shared"):
+            args.append("--enable-dynamic-libraries")
+
+        if "+mpi" in spec:
+            args.append(f"CC={spec['mpi'].mpicc}")
+            args.append(f"CXX={spec['mpi'].mpicxx}")
+            args.append(f"FC={spec['mpi'].mpifc}")
+            args.append(f"F90={spec['mpi'].mpifc}")
+            args.append(f"F77={spec['mpi'].mpif77}")
+        else:
+            args.append("--disable-mpi")
+
+        if "+openmp" in spec:
+            args.append("--with-openmp")
+        else:
+            args.append("--without-openmp")
+
+        if "+cuda" in spec:
+            args.append("--enable-opencl")
+            args.append(f"--with-ocl-path={spec['cuda'].prefix}")
+            args.append("--enable-cuda-gpu")
+            args.append(f"--with-cuda-path={spec['cuda'].prefix}")
+            args.append(f"--with-cuda-libs={spec['cuda'].libs.link_flags}")
+
+        return args
+
+    @property
+    def libs(self):
+        shared = "+shared" in self.spec
+        return find_libraries("libbigdft-*", root=self.prefix, shared=shared, recursive=True)