From 7ebabfcf0ec31ba2a0470d0405bf7ae84a446c00 Mon Sep 17 00:00:00 2001
From: Rocco Meli <r.meli@bluemail.ch>
Date: Fri, 31 Jan 2025 12:11:13 +0100
Subject: [PATCH] libsmeagol (#48776)

* libsmeagol

* add support for intel and add conflicts

* cp2k
---
 .../repos/builtin/packages/cp2k/package.py    | 10 +++
 .../builtin/packages/libsmeagol/package.py    | 66 +++++++++++++++++++
 2 files changed, 76 insertions(+)
 create mode 100644 var/spack/repos/builtin/packages/libsmeagol/package.py

diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 0a0e336578c..441650b85c1 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -116,6 +116,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
     variant("pytorch", default=False, description="Enable libtorch support")
     variant("quip", default=False, description="Enable quip support")
     variant("mpi_f08", default=False, description="Use MPI F08 module")
+    variant("smeagol", default=False, description="Enable libsmeagol support", when="@2025.2:")
 
     variant(
         "enable_regtests",
@@ -260,6 +261,8 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
         depends_on("plumed+mpi", when="+mpi")
         depends_on("plumed~mpi", when="~mpi")
 
+    depends_on("libsmeagol", when="+smeagol")
+
     # while we link statically against PEXSI, its own deps may be linked in
     # dynamically, therefore can't set this as pure build-type dependency.
     depends_on("pexsi+fortran@0.10.0:", when="+pexsi")
@@ -621,6 +624,12 @@ def edit(self, pkg, spec, prefix):
             ldflags += [spglib.search_flags]
             libs.append(spglib.ld_flags)
 
+        if spec.satisfies("+smeagol"):
+            cppflags += ["-D__SMEAGOL"]
+            smeagol = spec["libsmeagol"].libs
+            ldflags += [smeagol.search_flags]
+            libs.append(smeagol.ld_flags)
+
         cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc
         cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx
         fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc
@@ -995,6 +1004,7 @@ def cmake_args(self):
             self.define_from_variant("CP2K_USE_SPLA", "spla"),
             self.define_from_variant("CP2K_USE_QUIP", "quip"),
             self.define_from_variant("CP2K_USE_MPI_F08", "mpi_f08"),
+            self.define_from_variant("CP2K_USE_LIBSMEAGOL", "smeagol"),
         ]
 
         # we force the use elpa openmp threading support. might need to be revisited though
diff --git a/var/spack/repos/builtin/packages/libsmeagol/package.py b/var/spack/repos/builtin/packages/libsmeagol/package.py
new file mode 100644
index 00000000000..09fc1ffc258
--- /dev/null
+++ b/var/spack/repos/builtin/packages/libsmeagol/package.py
@@ -0,0 +1,66 @@
+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class Libsmeagol(MakefilePackage):
+    """Non-equilibrium Green's function (NEGS) code."""
+
+    homepage = "https://github.com/StefanoSanvitoGroup/libsmeagol"
+    git = "https://github.com/StefanoSanvitoGroup/libsmeagol.git"
+
+    maintainers("RMeli")
+
+    license("GPL-2.0-or-later", checked_by="RMeli")
+
+    version("main", branch="main")
+    version("1.2", commit="fefed1bb4fceca584c3014debb169e8ed4ce1289")
+
+    depends_on("mpi")
+    depends_on("blas")
+
+    unsupported_compilers = (
+        "aocc",
+        "apple_clang",
+        "cce",
+        "clang",
+        "fj",
+        "msvc",
+        "nag",
+        "nvhpc",
+        "oneapi",
+    )
+    for uc in unsupported_compilers:
+        conflicts(f"%{uc}")
+
+    @property
+    def build_targets(self):
+        spec = self.spec
+
+        if spec.satisfies("%gcc"):
+            fcflags = (
+                "-DMPI -fopenmp -march=native -O3 -g -std=gnu -fallow-argument-mismatch "
+                "-fexternal-blas -fblas-matmul-limit=0 -fno-omit-frame-pointer -funroll-loops"
+            )
+            fixedform = "-ffixed-form"
+            freeform = "-ffree-form -ffree-line-length-none"
+        elif spec.satisfies("%intel"):
+            fcflags = "-DMPI -qopenmp -xHost -O2 -g -fno-moit-frame-pointer"
+            fixedform = "-fixed"
+            freeform = "-free"
+        else:
+            raise InstallError("Unsupported compiler.")
+
+        return [
+            f"FC={spec['mpi'].mpifc}",
+            f"FCFLAGS={fcflags} -fPIC",
+            f"FCFLAGS_FIXEDFORM={fixedform}",
+            f"FCFLAGS_FREEFORM={freeform}",
+        ]
+
+    def install(self, spec, prefix):
+        mkdir(prefix.bin)
+        install_tree("lib", prefix.lib)
+        install_tree("obj", prefix.include)