From 8a63e925825f8feb8ea5d1af5fb46209c4624cb9 Mon Sep 17 00:00:00 2001
From: timostrunk <timostrunk@users.noreply.github.com>
Date: Thu, 4 Jan 2024 15:01:28 +0100
Subject: [PATCH] cp2k v2024.1 (#48)

---
 recipe/build.sh  | 28 ++++++++++++++++++++++++----
 recipe/meta.yaml |  8 ++++----
 2 files changed, 28 insertions(+), 8 deletions(-)

diff --git a/recipe/build.sh b/recipe/build.sh
index 851a965..efd95af 100644
--- a/recipe/build.sh
+++ b/recipe/build.sh
@@ -26,10 +26,30 @@ else
  CP2K_USE_MPI=ON
  CP2K_VERSION=psmp
 fi
+
+export PKG_CONFIG_PATH=$PREFIX/lib:$PKG_CONFIG_PATH
+
+mkdir -p build_dbcsr
+pushd build_dbcsr
+
+cmake -DCMAKE_INSTALL_PREFIX=${PREFIX} \
+      -DCMAKE_BUILD_TYPE=Release \
+      -DCMAKE_INSTALL_LIBDIR=lib \
+      -DCMAKE_FIND_FRAMEWORK=NEVER \
+      -DCMAKE_FIND_APPBUNDLE=NEVER \
+      -DUSE_MPI=$CP2K_USE_MPI \
+      -DUSE_SMM=libxsmm \
+      ${CMAKE_ARGS} \
+      ../exts/dbcsr
+
+cmake --build . --config Release -j 2
+make install
+
+popd #build_dbcsr
+
 mkdir -p build
 pushd build
 
-export PKG_CONFIG_PATH=$PREFIX/lib:$PKG_CONFIG_PATH
 cmake -DCMAKE_INSTALL_PREFIX=${PREFIX} \
       -DCMAKE_BUILD_TYPE=Release \
       -DCMAKE_INSTALL_LIBDIR=lib \
@@ -37,7 +57,7 @@ cmake -DCMAKE_INSTALL_PREFIX=${PREFIX} \
       -DCMAKE_FIND_APPBUNDLE=NEVER \
       -DCP2K_ENABLE_REGTESTS=ON \
       -DPython3_EXECUTABLE="$PYTHON" \
-      -DCP2K_BUILD_DBCSR=ON \
+      -DCP2K_BUILD_DBCSR=OFF \
       -DCP2K_USE_MPI=$CP2K_USE_MPI \
       -DCP2K_BLAS_VENDOR=$BLAS_VENDOR \
       -DCP2K_SCALAPACK_VENDOR=$SCALAPACK_VENDOR \
@@ -58,7 +78,7 @@ export CP2K_DATA_DIR=$PWD/data
 
 if [ "$CP2K_USE_MPI" == "ON" ]
 then
-    python ./tools/regtesting/do_regtest.py cmake_build_cpu ${CP2K_VERSION} --smoketest --mpiexec 'mpiexec --bind-to none -mca plm isolated' --ompthreads 1
+    python ./tests/do_regtest.py local ${CP2K_VERSION} --smoketest --mpiexec 'mpiexec --bind-to none -mca plm isolated' --ompthreads 1
 else
-    python ./tools/regtesting/do_regtest.py cmake_build_cpu ${CP2K_VERSION} --smoketest --ompthreads 2
+    python ./tests/do_regtest.py local ${CP2K_VERSION} --smoketest --ompthreads 2
 fi
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 27e67f0..c431907 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -1,5 +1,5 @@
 {% set name = "cp2k" %}
-{% set version = "2023.2" %}
+{% set version = "2024.1" %}
 
 # Define build matrix for MPI vs. non-mpi
 # ensure mpi is defined (needed for conda-smithy recipe-lint)
@@ -17,7 +17,7 @@ package:
 
 source:
   - url: https://github.com/{{ name }}/{{ name }}/releases/download/v{{ version }}/{{ name }}-{{ version }}.tar.bz2
-    sha256: adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db
+    sha256: a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f
     patches:
       - macosxtest.patch  # [osx]
   - url: https://github.com/cp2k/dbcsr/releases/download/v2.6.0/dbcsr-2.6.0.tar.gz
@@ -31,8 +31,8 @@ build:
   # - nompi: osx issue introduced in 8.1, fixed in future 8.2
   # - openmpi: runtime failures during test suite
   skip: true  # [not linux]
-  # For version 2023.2 the tests fail with segmentation fault with MKL and OpenMPI
-  # in line 452 of cp_basic_linalg.f, i.e.
+  # For version 2024.1 the tests fail with segmentation fault with MKL and OpenMPI
+  # in line 455 of cp_basic_linalg.f, i.e.
   #          CALL pdgemm(transa, transb, m, n, k, alpha, a, i_a, j_a, desca, b, i_b, j_b, &
   #                   descb, beta, c, i_c, j_c, descc)
   # (specific to scalapack MKL and tested as failing for MKL 2019 until 2024