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.

lib/spack/spack/build_systems/oneapi.py

@@ -9,11 +9,10 @@
 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 @@ def link_flags(self):
     @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")

lib/spack/spack/package.py

@@ -49,6 +49,7 @@
 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,

var/spack/repos/builtin/packages/abinit/package.py

@@ -85,6 +85,11 @@ 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")
 
@@ -186,7 +191,8 @@ def configure_args(self):
 
         # 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"
@@ -207,7 +213,7 @@ def configure_args(self):
 
         oapp(f"--with-linalg-flavor={linalg_flavor}")
 
-        if "^mkl" in spec:
+        if is_using_intel_libraries:
             fftflavor = "dfti"
         else:
             if "+openmp" in spec:
@@ -218,7 +224,7 @@ def configure_args(self):
         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:
@@ -229,7 +235,7 @@ def configure_args(self):
                     ]
                 )
         else:
-            if "^mkl" in spec:
+            if is_using_intel_libraries:
                 options.extend(
                     [
                         f"FFT_CPPFLAGS={spec['fftw-api'].headers.cpp_flags}",

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 @@ def cmake_args(self):
                 "-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")

var/spack/repos/builtin/packages/intel-mkl/package.py

@@ -153,8 +153,7 @@ class IntelMkl(IntelPackage):
         multi=False,
     )
 
-    provides("blas")
+    provides("blas", "lapack")
-    provides("lapack")
     provides("lapack@3.9.0", when="@2020.4")
     provides("lapack@3.7.0", when="@11.3")
     provides("scalapack")

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("lapack", "blas")
-    provides("blas")
 
     @property
     def component_dir(self):

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("blas", "lapack", when="+mkl")
-    provides("lapack", when="+mkl")
     provides("scalapack", when="+mkl")
 
     provides("fftw-api@3", when="+mkl@professional.2017:")

var/spack/repos/builtin/packages/lammps/package.py

@@ -791,7 +791,7 @@ def cmake_args(self):
             # 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"))

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 @@ def install(self, pkg, spec, prefix):
         # 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 @@ def install(self, pkg, spec, prefix):
         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

var/spack/repos/builtin/packages/r/package.py

@@ -137,7 +137,7 @@ def configure_args(self):
         ]
 
         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(
                     [