spack recipe for gromacs with aocc compiler support (#19745)

* spack recipe for gromacs with aocc compiler support

Change-Id: I364aab4a0aa2dcd44bc47eb50c81b2d94c99cfbd

* Removed arch and other associated compilers flags

Added cycle_subcounters variant

Co-authored-by: vkallesh <Vijay-teekinavar.Kallesh@amd.com>

1 files changed, 31 insertions, 2 deletions

diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 73f4ffd871..0de3b539c4 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -2,6 +2,8 @@
 # Spack Project Developers. See the top-level COPYRIGHT file for details.
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
 class Gromacs(CMakePackage):
     """GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
     dynamics package primarily designed for simulations of proteins, lipids
@@ -74,6 +76,10 @@ class Gromacs(CMakePackage):
             description='Use the hwloc portable hardware locality library')
     variant('lapack', default=False,
             description='Enables an external LAPACK library')
+    variant('blas', default=False,
+            description='Enables an external BLAS library')
+    variant('cycle_subcounters', default=False,
+            description='Enables cycle subcounters')
 
     depends_on('mpi', when='+mpi')
     # define matching plumed versions
@@ -88,15 +94,17 @@ class Gromacs(CMakePackage):
     depends_on('plumed+mpi', when='+plumed+mpi')
     depends_on('plumed~mpi', when='+plumed~mpi')
     depends_on('fftw-api@3')
+    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')
     depends_on('cmake@3.13.0:3.99.99', type='build', when='%fj')
     depends_on('cuda', when='+cuda')
     depends_on('lapack', when='+lapack')
+    depends_on('blas', when='+blas')
 
     # TODO: openmpi constraint; remove when concretizer is fixed
-    depends_on('hwloc@:1.999', when='+hwloc')
+    depends_on('hwloc@:1.999', when='@:3.0.0')
 
     patch('gmxDetectCpu-cmake-3.14.patch', when='@2018:2019.3^cmake@3.14.0:')
     patch('gmxDetectSimd-cmake-3.14.patch', when='@:2017.99^cmake@3.14.0:')
@@ -148,11 +156,19 @@ class Gromacs(CMakePackage):
         if '+lapack' in self.spec:
             options.append('-DGMX_EXTERNAL_LAPACK:BOOL=ON')
             if self.spec['lapack'].libs:
-                options.append('-DLAPACK_LIBRARIES={0}'.format(
+                options.append('-DGMX_LAPACK_USER={0}'.format(
                     self.spec['lapack'].libs.joined(';')))
         else:
             options.append('-DGMX_EXTERNAL_LAPACK:BOOL=OFF')
 
+        if '+blas' in self.spec:
+            options.append('-DGMX_EXTERNAL_BLAS:BOOL=ON')
+            if self.spec['blas'].libs:
+                options.append('-DGMX_BLAS_USER={0}'.format(
+                    self.spec['blas'].libs.joined(';')))
+        else:
+            options.append('-DGMX_EXTERNAL_BLAS:BOOL=OFF')
+
         # Activate SIMD based on properties of the target
         target = self.spec.target
         if target >= 'zen2':
@@ -221,6 +237,11 @@ class Gromacs(CMakePackage):
         else:
             options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
 
+        if '+cycle_subcounters' in self.spec:
+            options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=ON')
+        else:
+            options.append('-DGMX_CYCLE_SUBCOUNTERS: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
@@ -234,5 +255,13 @@ class Gromacs(CMakePackage):
         else:
             # we rely on the fftw-api@3
             options.append('-DGMX_FFT_LIBRARY=fftw3')
+            if '^amdfftw' in self.spec:
+                options.append('-DGMX_FFT_LIBRARY=fftw3')
+                options.append(
+                    '-DFFTWF_INCLUDE_DIRS={0}'.
+                    format(self.spec['amdfftw'].headers.directories[0])
+                )
+                options.append('-DFFTWF_LIBRARIES={0}'.
+                               format(self.spec['amdfftw'].libs.joined(';')))
 
         return options