Added version 2022.2

conda-forge · Oct 26, 2023 · 2557e37 · 2557e37
1 parent 56da6ce
commit 2557e37
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diff --git a/recipe/build.sh b/recipe/build.sh
@@ -1,8 +1,9 @@
-#!/bin/bash
+#!/bin/bash -x
 set -e
 
 echo "Runing with mpi=$mpi and blas=$blas_impl"
 
+mkdir exts/dbcsr/.git
 
 # select ARCH file and version
 if [[ ! -z "$MACOSX_DEPLOYMENT_TARGET" ]]; then
@@ -12,29 +13,43 @@ else
 fi
 
 if [[ "$mpi" == "nompi" ]]; then
- VERSION=ssmp
+ CP2K_USE_MPI=OFF
 else
- VERSION=psmp
+ CP2K_USE_MPI=ON
 fi
-
-# make
-cp ${RECIPE_DIR}/${ARCH}.${VERSION} arch/${ARCH}.${VERSION}
-make -j${CPU_COUNT} ARCH=${ARCH} VERSION=${VERSION}
-
+mkdir build
+pushd build
+
+cmake -DCMAKE_INSTALL_PREFIX=${PREFIX} \
+      -DCMAKE_BUILD_TYPE=Release \
+      -DCMAKE_INSTALL_LIBDIR=lib \
+      -DCMAKE_FIND_FRAMEWORK=NEVER \
+      -DCMAKE_FIND_APPBUNDLE=NEVER \
+      -DPython3_EXECUTABLE="$PYTHON" \
+      -DCP2K_BUILD_DBCSR=ON \
+      -DCP2K_USE_MPI=$CP2K_USE_MPI \
+      -DCP2K_BLAS_VENDOR=OpenBLAS \
+      -DCP2K_SCALAPACK_VENDOR=GENERIC \
+      ${CMAKE_ARGS} \
+      ..
+
+cmake --build . --config Release
+
+make install
 # run regression tests
 if [[ "$mpi" == "nompi" ]]; then
-  make ARCH=${ARCH} VERSION=${VERSION} TESTOPTS="--ompthreads 2" test
+  make TESTOPTS="--ompthreads 2" test
 else
   # -mca plm isolated is needed to stop openmpi from looking for ssh
   # See https://github.com/open-mpi/ompi/issues/1838#issuecomment-229914599
   make ARCH=${ARCH} VERSION=${VERSION} TESTOPTS="--ompthreads 1 --mpiexec 'mpiexec --bind-to none -mca plm isolated'" test
 fi
 
 # install
-cd ${SRC_DIR}
-mkdir -p ${PREFIX}/bin
-cp exe/${ARCH}/cp2k.${VERSION} ${PREFIX}/bin/cp2k.${VERSION}
-cp exe/${ARCH}/cp2k_shell.${VERSION} ${PREFIX}/bin/cp2k_shell.${VERSION}
+#cd ${SRC_DIR}
+#mkdir -p ${PREFIX}/bin
+#cp exe/${ARCH}/cp2k.${VERSION} ${PREFIX}/bin/cp2k.${VERSION}
+#cp exe/${ARCH}/cp2k_shell.${VERSION} ${PREFIX}/bin/cp2k_shell.${VERSION}
 
-exe_size=`du -sh exe/${ARCH}/cp2k.${VERSION}`
-echo "Executable size: $exe_size"
+#exe_size=`du -sh exe/${ARCH}/cp2k.${VERSION}`
+#echo "Executable size: $exe_size"
diff --git a/recipe/conda_build_config.yaml b/recipe/conda_build_config.yaml
@@ -1,6 +1,8 @@
 mpi:
   - openmpi
   - nompi
+blas_impl:
+  - openblas
 
 MACOSX_DEPLOYMENT_TARGET:  # [osx and x86_64]
   - '10.12'                # [osx and x86_64]

diff --git a/recipe/meta.yaml b/recipe/meta.yaml
@@ -1,5 +1,5 @@
 {% set name = "cp2k" %}
-{% set version = "9.1.0" %}
+{% set version = "2023.2" %}
 
 # Define build matrix for MPI vs. non-mpi
 # ensure mpi is defined (needed for conda-smithy recipe-lint)
@@ -10,56 +10,56 @@
 {% set build = build + 1000 %}
 {% endif %}
 
-{% set build_string = "py{}_{}_{}".format(environ.get('CONDA_PY', ''), mpi, build) %}
 
 package:
   name: {{ name|lower }}
   version: {{ version }}
 
 source:
-  url: https://github.com/{{ name }}/{{ name }}/releases/download/v{{ version }}/{{ name }}-{{ version[:-2] }}.tar.bz2
-  sha256: fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6
-  patches:
-    - macosxtest.patch  # [osx]
+  - url: https://github.com/{{ name }}/{{ name }}/releases/download/v{{ version }}/{{ name }}-{{ version }}.tar.bz2
+    sha256: adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db
+    patches:
+      - macosxtest.patch  # [osx]
+  - url: https://github.com/cp2k/dbcsr/releases/download/v2.6.0/dbcsr-2.6.0.tar.gz
+    sha256: c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6
+    folder: exts/dbcsr
 
 build:
   number: {{ build }}
+  string: {{ blas_impl }}_{{ mpi }}_py{{ CONDA_PY }}h{{ PKG_HASH }}_{{ PKG_BUILDNUM }}
   # osx build skipped until futher notice:
   # - nompi: osx issue introduced in 8.1, fixed in future 8.2
   # - openmpi: runtime failures during test suite
   skip: true  # [not linux]
-  string: {{ build_string }}
 
 requirements:
   build:
     - {{ compiler('c') }}
     - {{ compiler('cxx') }}
     - {{ compiler('fortran') }}
     - make
-    - autoconf
-    - automake
+    - fypp
+    - llvm-openmp  # [osx]
+    - libgomp  # [linux]
     - cmake
     - libtool
     - python
   host:
     - {{ mpi }}  # [mpi != 'nompi']
     - scalapack  # [mpi != 'nompi']
-    - libblas  # [osx]
-    - openblas * *openmp*  # [linux]
-    - liblapack
-    - llvm-openmp  # [osx]
-    - libgomp  # [linux]
+    - {{ blas_impl }}
     - libxsmm
     - fftw
     - spglib
     - libxc >=5.1
     - sirius  # [mpi != 'nompi']
   run:
     - {{ mpi }}  # [mpi != 'nompi']
-    - scalapack  # [mpi != 'nompi']
+    - libblas * *{{ blas_impl }}
+    - libcblas * *{{ blas_impl }}
+    - liblapack * *{{ blas_impl }}
+    - scalapack  # [mpi != 'nompi' and blas_impl != 'mkl']
     - __osx >={{ MACOSX_DEPLOYMENT_TARGET|default("10.9") }}  # [osx and x86_64]
-    - libblas * *openblas  # [linux]
-    - openblas * *openmp*  # [linux]
 
 test:
   commands: