gromacs: add CP2K (#31836)

1 files changed, 23 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 0fd699278a..ed2f58d660 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -124,6 +124,22 @@ class Gromacs(CMakePackage):
     variant("blas", default=False, description="Enables an external BLAS library")
     variant("cycle_subcounters", default=False, description="Enables cycle subcounters")
 
+    variant("cp2k", default=False, description="CP2K QM/MM interface integration")
+    conflicts(
+        "+cp2k", when="@:2021", msg="CP2K QM/MM support have been introduced in GROMACS 2022"
+    )
+    conflicts("+shared", when="+cp2k", msg="Enabling CP2K requires static build")
+    conflicts(
+        "~lapack",
+        when="+cp2k",
+        msg="GROMACS and CP2K should use the same lapack, please disable bundled lapack",
+    )
+    conflicts(
+        "~blas",
+        when="+cp2k",
+        msg="GROMACS and CP2K should use the same blas, please disable bundled blas",
+    )
+
     depends_on("mpi", when="+mpi")
 
     # Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6
@@ -198,6 +214,9 @@ class Gromacs(CMakePackage):
     depends_on("hwloc@1.0:1", when="+hwloc@2016:2018")
     depends_on("hwloc", when="+hwloc@2019:")
 
+    depends_on("cp2k@8.1:", when="+cp2k")
+    depends_on("dbcsr", when="+cp2k")
+
     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:")
 
@@ -374,6 +393,10 @@ class Gromacs(CMakePackage):
         else:
             options.append("-DGMX_EXTERNAL_BLAS:BOOL=OFF")
 
+        if "+cp2k" in self.spec:
+            options.append("-DGMX_CP2K:BOOL=ON")
+            options.append("-DCP2K_DIR:STRING={0}".format(self.spec["cp2k"].prefix))
+
         # Activate SIMD based on properties of the target
         target = self.spec.target
         if target >= "zen2":