Update GROMACS package (#21617)

Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com>

1 files changed, 45 insertions, 22 deletions

diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index cf8aaa013c..86ae7d719a 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -71,10 +71,14 @@ class Gromacs(CMakePackage):
     variant('mdrun_only', default=False,
             description='Enables the build of a cut-down version'
             ' of libgromacs and/or the mdrun program')
+    conflicts('+mdrun_only', when='@2021:',
+              msg='mdrun-only build option was removed for GROMACS 2021.')
     variant('openmp', default=True,
             description='Enables OpenMP at configure time')
     variant('relaxed_double_precision', default=False,
             description='GMX_RELAXED_DOUBLE_PRECISION, use only for Fujitsu PRIMEHPC')
+    conflicts('+relaxed_double_precision', when='@2021:',
+              msg='GMX_RELAXED_DOUBLE_PRECISION option removed for GROMACS 2021.')
     variant('hwloc', default=True,
             description='Use the hwloc portable hardware locality library')
     variant('lapack', default=False,
@@ -99,8 +103,10 @@ class Gromacs(CMakePackage):
     depends_on('fftw-api@3')
     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')
-    depends_on('cmake@3.13.0:3.99.99', type='build', when='%fj')
+    depends_on('cmake@3.9.6:3.99.99', type='build', when='@2020')
+    depends_on('cmake@3.13.0:3.99.99', type='build', when='@2021:')
+    depends_on('cmake@3.16.0:3.99.99', type='build', when='@master')
+    depends_on('cmake@3.16.0:3.99.99', type='build', when='%fj')
     depends_on('cuda', when='+cuda')
     depends_on('sycl', when='+sycl')
     depends_on('lapack', when='+lapack')
@@ -123,17 +129,37 @@ class Gromacs(CMakePackage):
 
         options = []
 
-        if self.spec.satisfies('@2020:'):
-            options.append('-DGMX_INSTALL_LEGACY_API=ON')
-
         if '+mpi' in self.spec:
             options.append('-DGMX_MPI:BOOL=ON')
-            # Ensures gmxapi builds properly
+            if self.version < Version('2020'):
+                # Ensures gmxapi builds properly
+                options.extend([
+                    '-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc,
+                    '-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx,
+                    '-DCMAKE_Fortran_COMPILER=%s' % self.spec['mpi'].mpifc,
+                ])
+            elif self.version == Version('2021'):
+                # Work around https://gitlab.com/gromacs/gromacs/-/issues/3896
+                # Ensures gmxapi builds properly
+                options.extend([
+                    '-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc,
+                    '-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx,
+                ])
+            else:
+                options.extend([
+                    '-DCMAKE_C_COMPILER=%s' % spack_cc,
+                    '-DCMAKE_CXX_COMPILER=%s' % spack_cxx,
+                    '-DMPI_C_COMPILER=%s' % self.spec['mpi'].mpicc,
+                    '-DMPI_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx
+                ])
+        else:
             options.extend([
-                '-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc,
-                '-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx,
-                '-DCMAKE_Fortran_COMPILER=%s' % self.spec['mpi'].mpifc,
-            ])
+                '-DCMAKE_C_COMPILER=%s' % spack_cc,
+                '-DCMAKE_CXX_COMPILER=%s' % spack_cxx,
+                '-DGMX_MPI:BOOL=OFF'])
+
+        if self.spec.satisfies('@2020:'):
+            options.append('-DGMX_INSTALL_LEGACY_API=ON')
 
         if '+double' in self.spec:
             options.append('-DGMX_DOUBLE:BOOL=ON')
@@ -241,20 +267,17 @@ class Gromacs(CMakePackage):
             'GMX_USE_RDTSCP', str(target.family) in ('x86_64', 'x86')
         ))
 
-        if '+mdrun_only' in self.spec:
-            options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=ON')
-        else:
-            options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=OFF')
+        if self.spec.satisfies('@:2020'):
+            options.append(
+                self.define_from_variant('GMX_BUILD_MDRUN_ONLY', 'mdrun_only'))
 
-        if '~openmp' in self.spec:
-            options.append('-DGMX_OPENMP:BOOL=OFF')
-        else:
-            options.append('-DGMX_OPENMP:BOOL=ON')
+        options.append(self.define_from_variant('GMX_OPENMP', 'openmp'))
 
-        if '+relaxed_double_precision' in self.spec:
-            options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=ON')
-        else:
-            options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
+        if self.spec.satisfies('@:2020'):
+            options.append(
+                self.define_from_variant(
+                    'GMX_RELAXED_DOUBLE_PRECISION',
+                    'relaxed_double_precision'))
 
         if '+cycle_subcounters' in self.spec:
             options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=ON')