gromacs et al: fix ^mkl pattern (#41002)

The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.

10 files changed, 36 insertions, 18 deletions

diff --git a/lib/spack/spack/build_systems/oneapi.py b/lib/spack/spack/build_systems/oneapi.py
index 1961eb312c..4c432c0cac 100644
--- a/lib/spack/spack/build_systems/oneapi.py
+++ b/lib/spack/spack/build_systems/oneapi.py
@@ -9,11 +9,10 @@ import platform
 import shutil
 from os.path import basename, dirname, isdir
 
-from llnl.util.filesystem import find_headers, find_libraries, join_path
+from llnl.util.filesystem import find_headers, find_libraries, join_path, mkdirp
 from llnl.util.link_tree import LinkTree
 
 from spack.directives import conflicts, variant
-from spack.package import mkdirp
 from spack.util.environment import EnvironmentModifications
 from spack.util.executable import Executable
 
@@ -212,3 +211,7 @@ class IntelOneApiStaticLibraryList:
     @property
     def ld_flags(self):
         return "{0} {1}".format(self.search_flags, self.link_flags)
+
+
+#: Tuple of Intel math libraries, exported to packages
+INTEL_MATH_LIBRARIES = ("intel-mkl", "intel-oneapi-mkl", "intel-parallel-studio")
diff --git a/lib/spack/spack/package.py b/lib/spack/spack/package.py
index ee6fb0ed8c..79df48cd17 100644
--- a/lib/spack/spack/package.py
+++ b/lib/spack/spack/package.py
@@ -50,6 +50,7 @@ from spack.build_systems.msbuild import MSBuildPackage
 from spack.build_systems.nmake import NMakePackage
 from spack.build_systems.octave import OctavePackage
 from spack.build_systems.oneapi import (
+    INTEL_MATH_LIBRARIES,
     IntelOneApiLibraryPackage,
     IntelOneApiPackage,
     IntelOneApiStaticLibraryList,
diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py
index 282c673bcc..07a7065904 100644
--- a/var/spack/repos/builtin/packages/abinit/package.py
+++ b/var/spack/repos/builtin/packages/abinit/package.py
@@ -87,6 +87,11 @@ class Abinit(AutotoolsPackage):
     # libxml2
     depends_on("libxml2", when="@9:+libxml2")
 
+    # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa
+    for _intel_pkg in INTEL_MATH_LIBRARIES:
+        requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack]   {_intel_pkg}")
+        requires(f"^[virtuals=lapack]   {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}")
+
     # Cannot ask for +scalapack if it does not depend on MPI
     conflicts("+scalapack", when="~mpi")
 
@@ -199,7 +204,8 @@ class Abinit(AutotoolsPackage):
 
         # BLAS/LAPACK/SCALAPACK-ELPA
         linalg = spec["lapack"].libs + spec["blas"].libs
-        if "^mkl" in spec:
+        is_using_intel_libraries = spec["lapack"].name in INTEL_MATH_LIBRARIES
+        if is_using_intel_libraries:
             linalg_flavor = "mkl"
         elif "@9:" in spec and "^openblas" in spec:
             linalg_flavor = "openblas"
@@ -220,7 +226,7 @@ class Abinit(AutotoolsPackage):
 
         oapp(f"--with-linalg-flavor={linalg_flavor}")
 
-        if "^mkl" in spec:
+        if is_using_intel_libraries:
             fftflavor = "dfti"
         else:
             if "+openmp" in spec:
@@ -231,7 +237,7 @@ class Abinit(AutotoolsPackage):
         oapp(f"--with-fft-flavor={fftflavor}")
 
         if "@:8" in spec:
-            if "^mkl" in spec:
+            if is_using_intel_libraries:
                 oapp(f"--with-fft-incs={spec['fftw-api'].headers.cpp_flags}")
                 oapp(f"--with-fft-libs={spec['fftw-api'].libs.ld_flags}")
             else:
@@ -242,7 +248,7 @@ class Abinit(AutotoolsPackage):
                     ]
                 )
         else:
-            if "^mkl" in spec:
+            if is_using_intel_libraries:
                 options.extend(
                     [
                         f"FFT_CPPFLAGS={spec['fftw-api'].headers.cpp_flags}",
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 7a4147a6ee..66c594c71e 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -263,6 +263,11 @@ class Gromacs(CMakePackage, CudaPackage):
         msg="Only attempt to find gcc libs for Intel compiler if Intel compiler is used.",
     )
 
+    # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa
+    for _intel_pkg in INTEL_MATH_LIBRARIES:
+        requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack]   {_intel_pkg}")
+        requires(f"^[virtuals=lapack]   {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}")
+
     patch("gmxDetectCpu-cmake-3.14.patch", when="@2018:2019.3^cmake@3.14.0:")
     patch("gmxDetectSimd-cmake-3.14.patch", when="@5.0:2017^cmake@3.14.0:")
     # 2021.2 will always try to build tests (see https://gromacs.bioexcel.eu/t/compilation-failure-for-gromacs-2021-1-and-2021-2-with-cmake-3-20-2/2129)
@@ -594,7 +599,7 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
                 "-DGMX_OPENMP_MAX_THREADS=%s" % self.spec.variants["openmp_max_threads"].value
             )
 
-        if "^mkl" in self.spec:
+        if self.spec["lapack"].name in INTEL_MATH_LIBRARIES:
             # fftw-api@3 is provided by intel-mkl or intel-parllel-studio
             # we use the mkl interface of gromacs
             options.append("-DGMX_FFT_LIBRARY=mkl")
diff --git a/var/spack/repos/builtin/packages/intel-mkl/package.py b/var/spack/repos/builtin/packages/intel-mkl/package.py
index 7dd8ab4122..c66235f382 100644
--- a/var/spack/repos/builtin/packages/intel-mkl/package.py
+++ b/var/spack/repos/builtin/packages/intel-mkl/package.py
@@ -153,8 +153,7 @@ class IntelMkl(IntelPackage):
         multi=False,
     )
 
-    provides("blas")
-    provides("lapack")
+    provides("blas", "lapack")
     provides("lapack@3.9.0", when="@2020.4")
     provides("lapack@3.7.0", when="@11.3")
     provides("scalapack")
diff --git a/var/spack/repos/builtin/packages/intel-oneapi-mkl/package.py b/var/spack/repos/builtin/packages/intel-oneapi-mkl/package.py
index 1d80c52f62..db3fdd6d7e 100644
--- a/var/spack/repos/builtin/packages/intel-oneapi-mkl/package.py
+++ b/var/spack/repos/builtin/packages/intel-oneapi-mkl/package.py
@@ -126,8 +126,7 @@ class IntelOneapiMkl(IntelOneApiLibraryPackage):
     provides("fftw-api@3")
     provides("scalapack", when="+cluster")
     provides("mkl")
-    provides("lapack")
-    provides("blas")
+    provides("lapack", "blas")
 
     @property
     def component_dir(self):
diff --git a/var/spack/repos/builtin/packages/intel-parallel-studio/package.py b/var/spack/repos/builtin/packages/intel-parallel-studio/package.py
index 84810bacfa..50e7021de8 100644
--- a/var/spack/repos/builtin/packages/intel-parallel-studio/package.py
+++ b/var/spack/repos/builtin/packages/intel-parallel-studio/package.py
@@ -536,8 +536,7 @@ class IntelParallelStudio(IntelPackage):
     provides("ipp", when="+ipp")
 
     provides("mkl", when="+mkl")
-    provides("blas", when="+mkl")
-    provides("lapack", when="+mkl")
+    provides("blas", "lapack", when="+mkl")
     provides("scalapack", when="+mkl")
 
     provides("fftw-api@3", when="+mkl@professional.2017:")
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py
index a44c7bd603..b2d3d11133 100644
--- a/var/spack/repos/builtin/packages/lammps/package.py
+++ b/var/spack/repos/builtin/packages/lammps/package.py
@@ -791,7 +791,7 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage):
             # FFTW libraries are available and enable them by default.
             if "^fftw" in spec or "^cray-fftw" in spec or "^amdfftw" in spec:
                 args.append(self.define("FFT", "FFTW3"))
-            elif "^mkl" in spec:
+            elif spec["fftw-api"].name in INTEL_MATH_LIBRARIES:
                 args.append(self.define("FFT", "MKL"))
             elif "^armpl-gcc" in spec or "^acfl" in spec:
                 args.append(self.define("FFT", "FFTW3"))
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 4d41903cd6..40c036320d 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -242,6 +242,11 @@ class QuantumEspresso(CMakePackage, Package):
     depends_on("git@2.13:", type="build")
     depends_on("m4", type="build")
 
+    # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa
+    for _intel_pkg in INTEL_MATH_LIBRARIES:
+        requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack]   {_intel_pkg}")
+        requires(f"^[virtuals=lapack]   {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}")
+
     # CONFLICTS SECTION
     # Omitted for now due to concretizer bug
     # MKL with 64-bit integers not supported.
@@ -489,7 +494,8 @@ class GenericBuilder(spack.build_systems.generic.GenericBuilder):
         # you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory.
         # QE supports an internal FFTW2, but only an external FFTW3 interface.
 
-        if "^mkl" in spec:
+        is_using_intel_libraries = spec["lapack"].name in INTEL_MATH_LIBRARIES
+        if is_using_intel_libraries:
             # A seperate FFT library is not needed when linking against MKL
             options.append("FFTW_INCLUDE={0}".format(join_path(env["MKLROOT"], "include/fftw")))
         if "^fftw@3:" in spec:
@@ -531,11 +537,11 @@ class GenericBuilder(spack.build_systems.generic.GenericBuilder):
         if spec.satisfies("@:6.4"):  # set even if MKL is selected
             options.append("BLAS_LIBS={0}".format(lapack_blas.ld_flags))
         else:  # behavior changed at 6.5 and later
-            if not spec.satisfies("^mkl"):
+            if not is_using_intel_libraries:
                 options.append("BLAS_LIBS={0}".format(lapack_blas.ld_flags))
 
         if "+scalapack" in spec:
-            if "^mkl" in spec:
+            if is_using_intel_libraries:
                 if "^openmpi" in spec:
                     scalapack_option = "yes"
                 else:  # mpich, intel-mpi
diff --git a/var/spack/repos/builtin/packages/r/package.py b/var/spack/repos/builtin/packages/r/package.py
index dfe397ca2c..7232a7e6c1 100644
--- a/var/spack/repos/builtin/packages/r/package.py
+++ b/var/spack/repos/builtin/packages/r/package.py
@@ -137,7 +137,7 @@ class R(AutotoolsPackage):
         ]
 
         if "+external-lapack" in spec:
-            if "^mkl" in spec and "gfortran" in self.compiler.fc:
+            if spec["lapack"].name in INTEL_MATH_LIBRARIES and "gfortran" in self.compiler.fc:
                 mkl_re = re.compile(r"(mkl_)intel(_i?lp64\b)")
                 config_args.extend(
                     [