gromacs: new version 2020.3; variant nosuffix and mkl support (#17908)

* new version 2020.3; new variants nosuffix and fft; version selections for plumed

* fixed too long lines

* fixed whitespaces

* revised fft interface according to @haampie 's suggestions

Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>

1 files changed, 38 insertions, 6 deletions

diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 31b5d701fe..8042e38864 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -24,6 +24,7 @@ class Gromacs(CMakePackage):
     maintainers = ['junghans', 'marvinbernhardt']
 
     version('master', branch='master')
+    version('2020.3', sha256='903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9')
     version('2020.2', sha256='7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3')
     version('2020.1', sha256='e1666558831a3951c02b81000842223698016922806a8ce152e8f616e29899cf')
     version('2020', sha256='477e56142b3dcd9cb61b8f67b24a55760b04d1655e8684f979a75a5eec40ba01')
@@ -58,23 +59,37 @@ class Gromacs(CMakePackage):
         description='Produces a double precision version of the executables')
     variant('plumed', default=False, description='Enable PLUMED support')
     variant('cuda', default=False, description='Enable CUDA support')
+    variant('nosuffix', default=False, description='Disable default suffixes')
     variant('build_type', default='RelWithDebInfo',
             description='The build type to build',
             values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
                     'Reference', 'RelWithAssert', 'Profile'))
-    variant('rdtscp', default=True, description='Enable RDTSCP instruction usage')
+    variant('rdtscp', default=True,
+            description='Enable RDTSCP instruction usage')
     variant('mdrun_only', default=False,
             description='Enables the build of a cut-down version'
             ' of libgromacs and/or the mdrun program')
-    variant('openmp', default=True, description='Enables OpenMP at configure time')
-    variant('double_precision', default=False, description='Enables a double-precision configuration')
-    variant('hwloc', default=True, description='Use the hwloc portable hardware locality library')
+    variant('openmp', default=True,
+            description='Enables OpenMP at configure time')
+    variant('double_precision', default=False,
+            description='GMX_RELAXED_DOUBLE_PRECISION for Fujitsu PRIMEHPC')
+    variant('hwloc', default=True,
+            description='Use the hwloc portable hardware locality library')
 
     depends_on('mpi', when='+mpi')
+    # define matching plumed versions
+    depends_on('plumed@2.6.0:2.6.9+mpi', when='@2020.2+plumed+mpi')
+    depends_on('plumed@2.6.0:2.6.9~mpi', when='@2020.2+plumed~mpi')
+    depends_on('plumed@2.6.0:2.6.9+mpi', when='@2019.6+plumed+mpi')
+    depends_on('plumed@2.6.0:2.6.9~mpi', when='@2019.6+plumed~mpi')
+    depends_on('plumed@2.5.0:2.5.9+mpi', when='@2019.4+plumed+mpi')
+    depends_on('plumed@2.5.0:2.5.9~mpi', when='@2019.4+plumed~mpi')
+    depends_on('plumed@2.5.0:2.5.9+mpi', when='@2018.6+plumed+mpi')
+    depends_on('plumed@2.5.0:2.5.9~mpi', when='@2018.6+plumed~mpi')
     depends_on('plumed+mpi', when='+plumed+mpi')
     depends_on('plumed~mpi', when='+plumed~mpi')
-    depends_on('fftw+mpi', when='+mpi')
-    depends_on('fftw~mpi', when='~mpi')
+    depends_on('fftw-api@3', when='~cuda')
+    depends_on('mkl', when='fft=mkl')
     depends_on('cmake@2.8.8:3.99.99', type='build')
     depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:')
     depends_on('cmake@3.13.0:3.99.99', type='build', when='@master')
@@ -104,6 +119,9 @@ class Gromacs(CMakePackage):
         if '+double' in self.spec:
             options.append('-DGMX_DOUBLE:BOOL=ON')
 
+        if '+nosuffix' in self.spec:
+            options.append('-DGMX_DEFAULT_SUFFIX:BOOL=OFF')
+
         if '~shared' in self.spec:
             options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
 
@@ -174,4 +192,18 @@ class Gromacs(CMakePackage):
         else:
             options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
 
+        if '^mkl' in self.spec:
+            # 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')
+            options.append('-DMKL_INCLUDE_DIR={0}'.
+                           format(self.spec['mkl'].headers.directories[0]))
+            # The 'blas' property provides a minimal set of libraries
+            # that is sufficient for fft. Using full mkl fails the cmake test
+            options.append('-DMKL_LIBRARIES={0}'.
+                           format(self.spec['blas'].libs.joined(';')))
+        else:
+            # we rely on the fftw-api@3
+            options.append('-DGMX_FFT_LIBRARY=fftw3')
+
         return options