test cp2k build

config.yaml

@@ -70,6 +70,16 @@ clusters:
           F7T_TOKEN_URL: "https://auth-tds.cscs.ch/auth/realms/firecrest-clients/protocol/openid-connect/token"
           SLURM_TIMELIMIT: '500'
           SLURM_CPUS_PER_TASK: '64'
+      -
+        uarch: 'mi300'
+        partition: 'mi300'
+        variables:
+          F7T_CLIENT_ID: $F7T_TDS_CLIENT_ID
+          F7T_CLIENT_SECRET: $F7T_TDS_CLIENT_SECRET
+          F7T_URL: "https://api.tds.cscs.ch/stp/firecrest/v2"
+          F7T_TOKEN_URL: "https://auth-tds.cscs.ch/auth/realms/firecrest-clients/protocol/openid-connect/token"
+          SLURM_TIMELIMIT: '500'
+          SLURM_CPUS_PER_TASK: '64'
     runner: f7t
 uenvs:
   climana:
@@ -148,9 +158,16 @@ uenvs:
       recipes:
         gh200: 2025.1/gh200
         zen2: 2025.1/mc
+        mi300: 2025.1/mi300
       deploy:
         daint: [gh200]
         eiger: [zen2]
+        beverin: [mi300]
+    "2025.2":
+      recipes:
+        mi300: 2025.2/mi300
+      deploy:
+        beverin: [mi300]
   icon-wcp:
     "v1":
       recipes:

recipes/cp2k/2025.2/mi300/compilers.yaml

@@ -0,0 +1,2 @@
+gcc:
+   version: "12.3"

recipes/cp2k/2025.2/mi300/config.yaml

@@ -0,0 +1,10 @@
+name: cp2k-uenv
+version: 2
+spack:
+  commit: releases/v1.0
+  repo: https://github.com/spack/spack.git
+  packages:
+    repo: https://github.com/spack/spack-packages.git
+    commit: 4568e82f27a390c46b0fc710aa68e534ae54277b
+store: /user-environment
+description: CP2K Beverin uenv

recipes/cp2k/2025.2/mi300/environments.yaml

@@ -0,0 +1,28 @@
+gcc-env:
+  compiler: [gcc]
+  network:
+      mpi: [email protected]+rocm
+  unify: true
+  specs:
+  #- [email protected] +fortran +pugixml +magma
+  - [email protected]
+  - [email protected] ^[email protected]
+  - llvm-amdgpu
+  - cosma +gpu_direct ^netlib-scalapack
+  - dbcsr@develop #develop branch for mi300 support
+  - spla +fortran
+  - [email protected] +cosma +spla ~sirius ~dlaf #+sirius
+  variants:
+  - amdgpu_target=gfx942
+  - amdgpu_target_sram_ecc=gfx942
+  - +mpi
+  - +rocm
+  - +openmp
+  - build_type=Release
+  views:
+    cp2k:
+      link: roots
+      uenv:
+        add_compilers: true
+        prefix_paths:
+          LD_LIBRARY_PATH: [lib, lib64]

recipes/cp2k/2025.2/mi300/modules.yaml

@@ -0,0 +1,23 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      exclude: ['%[email protected]', 'gcc %[email protected]']
+      projections:
+        all: '{name}/{version}'

recipes/cp2k/2025.2/mi300/repo/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

recipes/cp2k/2025.2/mi300/repo/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