CP2K package: various AOCC compatibility fixes (#39773)

* cp2k: patch several old versions to help newer compilers
* cp2k: use -O2 optimization for AOCC compiler
* cp2k: do not support old AOCC compilers
* cp2k: simplify when clause due to conflicting out old compilers
* cp2k: give a more meaningful message for confilcts

Co-authored-by: Ning Li <ning.li@amd.com>
Co-authored-by: Phil Tooley <phil.tooley@amd.com>

3 files changed, 75 insertions, 2 deletions

diff --git a/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch
new file mode 100644
index 0000000000..ecd3db979c
--- /dev/null
+++ b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_2022.x.patch
@@ -0,0 +1,21 @@
+diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
+--- a/src/qs_kpp1_env_methods.F	2022-10-03 01:14:25.720416300 +0530
++++ b/src/qs_kpp1_env_methods.F	2023-06-14 02:33:05.205287205 +0530
+@@ -214,7 +214,6 @@
+                                                             output_unit
+       LOGICAL                                            :: gapw, gapw_xc, lsd, my_calc_forces
+       REAL(KIND=dp)                                      :: alpha, energy_hartree, energy_hartree_1c
+-      REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER      :: vxg
+       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
+       TYPE(cp_logger_type), POINTER                      :: logger
+       TYPE(cp_para_env_type), POINTER                    :: para_env
+@@ -373,7 +372,8 @@
+ 
+       CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
+                              rho1_r_pw, rho1_g_pw, tau1_r_pw, auxbas_pw_pool, xc_section, .FALSE., &
+-                             NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
++                             lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
++                             do_triplet=do_triplet, do_tddft=do_tddft, &
+                              compute_virial=calc_virial, virial_xc=virial)
+ 
+       DO ispin = 1, nspins
diff --git a/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_9.1.patch b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_9.1.patch
new file mode 100644
index 0000000000..7f580a043c
--- /dev/null
+++ b/var/spack/repos/builtin/packages/cp2k/backport_avoid_null_9.1.patch
@@ -0,0 +1,21 @@
+diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
+--- a/src/qs_kpp1_env_methods.F	2021-11-20 14:35:36.103103400 +0530
++++ b/src/qs_kpp1_env_methods.F	2023-06-14 12:00:52.350584708 +0530
+@@ -220,7 +220,6 @@
+                                                             output_unit
+       LOGICAL                                            :: gapw, gapw_xc, lsd, my_calc_forces
+       REAL(KIND=dp)                                      :: alpha, energy_hartree, energy_hartree_1c
+-      REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER      :: vxg
+       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
+       TYPE(cp_logger_type), POINTER                      :: logger
+       TYPE(cp_para_env_type), POINTER                    :: para_env
+@@ -361,7 +360,8 @@
+ 
+       CALL xc_calc_2nd_deriv(v_xc, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
+                              rho1_r_pw, rho1_g_pw, auxbas_pw_pool, xc_section, .FALSE., &
+-                             NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
++                             lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
++                             do_triplet=do_triplet, do_tddft=do_tddft, &
+                              compute_virial=calc_virial, virial_xc=virial)
+ 
+       DO ispin = 1, nspins
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index d18fa1fe42..a493b906cb 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -282,6 +282,10 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
     conflicts("%apple-clang")
     conflicts("%clang")
     conflicts("%nag")
+    conflicts(
+        "%aocc@:3.2",
+        msg="Please use AOCC 4.0+ that better support modern Fortran features CP2K requires",
+    )
 
     conflicts("~openmp", when="@8:", msg="Building without OpenMP is not supported in CP2K 8+")
 
@@ -327,7 +331,32 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
         sha256="3617abb877812c4b933f601438c70f95e21c6161bea177277b1d4125fd1c0bf9",
         when="@8.2",
     )
-    patch("posix_c_source.patch", when="%aocc")
+
+    # Patch for compilers with stricter C99 checks
+    patch("posix_c_source.patch", when="@7.1%aocc@4.0:")
+    patch("posix_c_source.patch", when="@7.1%gcc@13:")
+
+    # Fix missing variable in OpenMP private clause
+    patch(
+        "https://github.com/cp2k/cp2k/commit/be86bd7f6cd6af7d68f8957dcdb67e7c3d586741.patch?full_index=1",
+        sha256="1bb5a8e80603684a743e7821d24d41b31b60ccbb7d4257df1d2da53a3630e5bf",
+        when="@2022.1:2022.2",
+    )
+
+    # Avoid using NULL() as subroutine argument as doing so breaks some versions of AOCC compiler
+    # These patches backport 2023.x fixes to previous versions
+    patch("backport_avoid_null_2022.x.patch", when="@2022.1:2022.2 %aocc@:4.0")
+    patch("backport_avoid_null_9.1.patch", when="@9.1 %aocc@:4.0")
+
+    # Patch for an undefined constant due to incompatible changes in ELPA
+    @when("@9.1:2022.2 +elpa")
+    def patch(self):
+        if self.spec["elpa"].satisfies("@2022.05.001:"):
+            filter_file(
+                r"ELPA_2STAGE_REAL_INTEL_GPU",
+                "ELPA_2STAGE_REAL_INTEL_GPU_SYCL",
+                "src/fm/cp_fm_elpa.F",
+            )
 
     def url_for_version(self, version):
         url = "https://github.com/cp2k/cp2k/releases/download/v{0}/cp2k-{0}.tar.bz2"
@@ -372,7 +401,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
             "nvhpc": ["-fast"],
             "cce": ["-O2"],
             "xl": ["-O3"],
-            "aocc": ["-O1"],
+            "aocc": ["-O2"],
         }
 
         dflags = ["-DNDEBUG"]
@@ -421,6 +450,8 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
             fcflags += [
                 "-fallow-argument-mismatch"
             ]  # https://github.com/pmodels/mpich/issues/4300
+        if spec.satisfies("@7.1%gcc@13:"):
+            fcflags.append("-fallow-argument-mismatch")
 
         if "+openmp" in spec:
             cflags.append(self.compiler.openmp_flag)