omm-bundle: add new package (#42304)

2 files changed, 69 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/omm-bundle/fjmpi_pspBasicTool.patch b/var/spack/repos/builtin/packages/omm-bundle/fjmpi_pspBasicTool.patch
new file mode 100644
index 0000000000..700069b418
--- /dev/null
+++ b/var/spack/repos/builtin/packages/omm-bundle/fjmpi_pspBasicTool.patch
@@ -0,0 +1,15 @@
+--- a/pspBLAS/src/pspUtility/pspBasicTool.F90	2023-11-01 10:34:05.000000000 +0900
++++ b/pspBLAS/src/pspUtility/pspBasicTool.F90	2023-11-01 10:34:39.000000000 +0900
+@@ -15,9 +15,9 @@ MODULE pspBasicTool
+   use pspVariable
+   ! This module contains routines for indexing, generating, copying, transforming (sparse) data
+ 
+-#ifdef HAVE_MPI
+-  include 'mpif.h'
+-#endif
++!#ifdef HAVE_MPI
++!  include 'mpif.h'
++!#endif
+ 
+   private
+ 
diff --git a/var/spack/repos/builtin/packages/omm-bundle/package.py b/var/spack/repos/builtin/packages/omm-bundle/package.py
new file mode 100644
index 0000000000..e16209c0c9
--- /dev/null
+++ b/var/spack/repos/builtin/packages/omm-bundle/package.py
@@ -0,0 +1,54 @@
+# Copyright 2013-2023 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)
+
+import shutil
+
+from spack.package import *
+
+
+class OmmBundle(MakefilePackage):
+    """Omm-bundle is a library implementing the orbital minimization method for
+    solving the Kohn-Sham equation as a generalized eigenvalue problem and
+    a bundle of four separate libraries: pspBLAS, MatrixSwitch, libOMM, tomato."""
+
+    homepage = "https://esl.cecam.org/"
+    git = "https://gitlab.com/ElectronicStructureLibrary/omm/omm-bundle.git"
+
+    version("master", branch="master")
+    version("1.0.0", tag="v1.0.0", commit="8b644267284695ff1a40b78d098bda6464a7b821")
+
+    depends_on("mpi")
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("scalapack")
+    depends_on("dbcsr")
+
+    # Avoid duplicate include error in mpi.h in Fujitsu compiler
+    patch("fjmpi_pspBasicTool.patch", when="@: %fj")
+
+    def edit(self, spec, prefix):
+        # edit make.inc
+        shutil.copy("make.inc.example", "make.inc")
+        makeinc = FileFilter("make.inc")
+        makeinc.filter("FORTRAN   =.*", "FORTRAN   = {0}".format(spec["mpi"].mpifc))
+        linalg_libs = (
+            self.spec["lapack"].libs + self.spec["blas"].libs + self.spec["scalapack"].libs
+        )
+        makeinc.filter("LINALG_LIBS =.*", "LINALG_LIBS = {0}".format(linalg_libs.ld_flags))
+        makeinc.filter("#FPPFLAGS ", "FPPFLAGS ")
+        makeinc.filter("#DBCSR     =.*", "DBCSR = {0}".format(spec["dbcsr"].prefix))
+        makeinc.filter("#DBCSRINC ", "DBCSRINC ")
+        makeinc.filter("#DBCSRLIB  =.*", "DBCSRLIB = -L$(DBCSR)/lib64 -ldbcsr")
+
+        # fix Makefile of tomato to avoid error(cp: cannot stat '*.mod': No such file or directory)
+        tomato_makefile = FileFilter("tomato/src/Makefile.manual")
+        tomato_makefile.filter("	cp *.mod $(BUILDPATH)/include; \\\n", "")
+
+    def build(self, spec, prefix):
+        make("-f", "Makefile.manual", "all", parallel=False)
+
+    def install(self, spec, prefix):
+        for d in ["pspBLAS", "MatrixSwitch", "libOMM", "tomato"]:
+            install_tree("build_" + d, prefix + "/build_" + d)