From 21568068831a45b8fd1ae9fe0fc4ba6538320929 Mon Sep 17 00:00:00 2001
From: openeuler_bot <673672685@qq.com>
Date: Wed, 5 Feb 2025 08:49:55 +0000
Subject: [PATCH 1/4] 24.03-lts update cp2k to 2025.1

---
 cp2k/2025.1/24.03-lts/Dockerfile | 85 ++++++++++++++++++++++++++++++++
 cp2k/meta.yml                    |  4 +-
 2 files changed, 88 insertions(+), 1 deletion(-)
 create mode 100644 cp2k/2025.1/24.03-lts/Dockerfile

diff --git a/cp2k/2025.1/24.03-lts/Dockerfile b/cp2k/2025.1/24.03-lts/Dockerfile
new file mode 100644
index 0000000..b10dd7b
--- /dev/null
+++ b/cp2k/2025.1/24.03-lts/Dockerfile
@@ -0,0 +1,85 @@
+ARG BASE=openeuler/openeuler:24.03-lts
+FROM ${BASE} AS build
+
+ARG VERSION=2025.1
+
+RUN yum update -y && \
+    yum install -y gcc g++ gfortran openssh-clients bzip2 \
+        ca-certificates git make patch pkgconfig unzip wget zlib-devel
+
+RUN if [ "$VERSION" = "2025.1" ]; then \
+        git clone -b master --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    else \
+        git clone -b support/v${VERSION} --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    fi 
+
+WORKDIR /opt/cp2k/tools/toolchain
+RUN /bin/bash -c -o pipefail \
+    "./install_cp2k_toolchain.sh -j "$(nproc)" \
+     --install-all \
+     --enable-cuda=no --with-deepmd=no \
+     --target-cpu=generic \
+     --with-cusolvermp=no \
+     --with-libtorch=no \
+     --with-gcc=system \
+     --with-openmpi=install"
+
+WORKDIR /opt/cp2k
+RUN /bin/bash -c -o pipefail \
+    "cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
+     source ./tools/toolchain/install/setup; \
+     make -j "$(nproc)" ARCH=local VERSION=psmp"
+
+RUN /bin/bash -c -o pipefail \
+    "mkdir -p /toolchain/install /toolchain/scripts; \
+     for libdir in \$(ldd ./exe/local/cp2k.psmp | \
+                      grep /opt/cp2k/tools/toolchain/install | \
+                      awk '{print \$3}' | cut -d/ -f7 | \
+                      sort | uniq) setup; do \
+        cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
+     done; \
+     cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
+     unlink ./exe/local/cp2k.popt; \
+     unlink ./exe/local/cp2k_shell.psmp"
+
+FROM ${BASE}
+RUN yum install -y gcc g++ gfortran openssh-clients && \
+    yum clean all
+COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
+COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
+COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
+COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
+COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
+COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
+
+RUN /bin/bash -c -o pipefail \
+    "for binary in cp2k dumpdcd graph xyz2dcd; do \
+        ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
+               /usr/local/bin/\${binary}; \
+     done; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k_shell; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k.popt"
+
+# generate entrypoint.sh
+RUN printf "#!/bin/bash\n\
+ulimit -c 0 -s unlimited\n\
+\
+export OMPI_ALLOW_RUN_AS_ROOT=1\n\
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
+export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
+export OMP_STACKSIZE=16M\n\
+export PATH=/opt/cp2k/exe/local:\${PATH}\n\
+source /opt/cp2k/tools/toolchain/install/setup\n\
+\"\$@\"" \
+>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
+
+# Create shortcut for regression test
+RUN printf "/opt/cp2k/tests/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
+>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
+
+# Define entrypoint
+WORKDIR /mnt
+ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
+CMD ["cp2k", "--help"]
\ No newline at end of file
diff --git a/cp2k/meta.yml b/cp2k/meta.yml
index 757892e..418419d 100644
--- a/cp2k/meta.yml
+++ b/cp2k/meta.yml
@@ -1,2 +1,4 @@
 2024.3-oe2403lts:
-  path: cp2k/2024.3/24.03-lts/Dockerfile
\ No newline at end of file
+  path: cp2k/2024.3/24.03-lts/Dockerfile
+2025.1-oe2403lts:
+  path: cp2k/2025.1/24.03-lts/Dockerfile
\ No newline at end of file
-- 
Gitee


From 79f20bf7ad2a0d5f6c538664c08678b9fcbe5ebb Mon Sep 17 00:00:00 2001
From: openeuler_bot <673672685@qq.com>
Date: Wed, 5 Feb 2025 08:50:32 +0000
Subject: [PATCH 2/4] 22.03-lts-sp3 update cp2k to 2025.1

---
 cp2k/2025.1/22.03-lts-sp3/Dockerfile | 85 ++++++++++++++++++++++++++++
 cp2k/meta.yml                        |  4 +-
 2 files changed, 88 insertions(+), 1 deletion(-)
 create mode 100644 cp2k/2025.1/22.03-lts-sp3/Dockerfile

diff --git a/cp2k/2025.1/22.03-lts-sp3/Dockerfile b/cp2k/2025.1/22.03-lts-sp3/Dockerfile
new file mode 100644
index 0000000..e163f8d
--- /dev/null
+++ b/cp2k/2025.1/22.03-lts-sp3/Dockerfile
@@ -0,0 +1,85 @@
+ARG BASE=openeuler/openeuler:22.03-lts-sp3
+FROM ${BASE} AS build
+
+ARG VERSION=2025.1
+
+RUN yum update -y && \
+    yum install -y gcc g++ gfortran openssh-clients bzip2 \
+        ca-certificates git make patch pkgconfig unzip wget zlib-devel
+
+RUN if [ "$VERSION" = "2025.1" ]; then \
+        git clone -b master --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    else \
+        git clone -b support/v${VERSION} --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    fi 
+
+WORKDIR /opt/cp2k/tools/toolchain
+RUN /bin/bash -c -o pipefail \
+    "./install_cp2k_toolchain.sh -j "$(nproc)" \
+     --install-all \
+     --enable-cuda=no --with-deepmd=no \
+     --target-cpu=generic \
+     --with-cusolvermp=no \
+     --with-libtorch=no \
+     --with-gcc=system \
+     --with-openmpi=install"
+
+WORKDIR /opt/cp2k
+RUN /bin/bash -c -o pipefail \
+    "cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
+     source ./tools/toolchain/install/setup; \
+     make -j "$(nproc)" ARCH=local VERSION=psmp"
+
+RUN /bin/bash -c -o pipefail \
+    "mkdir -p /toolchain/install /toolchain/scripts; \
+     for libdir in \$(ldd ./exe/local/cp2k.psmp | \
+                      grep /opt/cp2k/tools/toolchain/install | \
+                      awk '{print \$3}' | cut -d/ -f7 | \
+                      sort | uniq) setup; do \
+        cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
+     done; \
+     cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
+     unlink ./exe/local/cp2k.popt; \
+     unlink ./exe/local/cp2k_shell.psmp"
+
+FROM ${BASE}
+RUN yum install -y gcc g++ gfortran openssh-clients && \
+    yum clean all
+COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
+COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
+COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
+COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
+COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
+COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
+
+RUN /bin/bash -c -o pipefail \
+    "for binary in cp2k dumpdcd graph xyz2dcd; do \
+        ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
+               /usr/local/bin/\${binary}; \
+     done; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k_shell; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k.popt"
+
+# generate entrypoint.sh
+RUN printf "#!/bin/bash\n\
+ulimit -c 0 -s unlimited\n\
+\
+export OMPI_ALLOW_RUN_AS_ROOT=1\n\
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
+export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
+export OMP_STACKSIZE=16M\n\
+export PATH=/opt/cp2k/exe/local:\${PATH}\n\
+source /opt/cp2k/tools/toolchain/install/setup\n\
+\"\$@\"" \
+>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
+
+# Create shortcut for regression test
+RUN printf "/opt/cp2k/tests/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
+>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
+
+# Define entrypoint
+WORKDIR /mnt
+ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
+CMD ["cp2k", "--help"]
\ No newline at end of file
diff --git a/cp2k/meta.yml b/cp2k/meta.yml
index 418419d..a6876bd 100644
--- a/cp2k/meta.yml
+++ b/cp2k/meta.yml
@@ -1,4 +1,6 @@
 2024.3-oe2403lts:
   path: cp2k/2024.3/24.03-lts/Dockerfile
 2025.1-oe2403lts:
-  path: cp2k/2025.1/24.03-lts/Dockerfile
\ No newline at end of file
+  path: cp2k/2025.1/24.03-lts/Dockerfile
+2025.1-oe2203sp3:
+  path: cp2k/2025.1/22.03-lts-sp3/Dockerfile
\ No newline at end of file
-- 
Gitee


From 44894c2de1df8a1a1874ec06446bd7df8a60985c Mon Sep 17 00:00:00 2001
From: openeuler_bot <673672685@qq.com>
Date: Wed, 5 Feb 2025 08:51:07 +0000
Subject: [PATCH 3/4] 22.03-lts-sp4 update cp2k to 2025.1

---
 cp2k/2025.1/22.03-lts-sp4/Dockerfile | 85 ++++++++++++++++++++++++++++
 cp2k/meta.yml                        |  4 +-
 2 files changed, 88 insertions(+), 1 deletion(-)
 create mode 100644 cp2k/2025.1/22.03-lts-sp4/Dockerfile

diff --git a/cp2k/2025.1/22.03-lts-sp4/Dockerfile b/cp2k/2025.1/22.03-lts-sp4/Dockerfile
new file mode 100644
index 0000000..48c21f2
--- /dev/null
+++ b/cp2k/2025.1/22.03-lts-sp4/Dockerfile
@@ -0,0 +1,85 @@
+ARG BASE=openeuler/openeuler:22.03-lts-sp4
+FROM ${BASE} AS build
+
+ARG VERSION=2025.1
+
+RUN yum update -y && \
+    yum install -y gcc g++ gfortran openssh-clients bzip2 \
+        ca-certificates git make patch pkgconfig unzip wget zlib-devel
+
+RUN if [ "$VERSION" = "2025.1" ]; then \
+        git clone -b master --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    else \
+        git clone -b support/v${VERSION} --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    fi 
+
+WORKDIR /opt/cp2k/tools/toolchain
+RUN /bin/bash -c -o pipefail \
+    "./install_cp2k_toolchain.sh -j "$(nproc)" \
+     --install-all \
+     --enable-cuda=no --with-deepmd=no \
+     --target-cpu=generic \
+     --with-cusolvermp=no \
+     --with-libtorch=no \
+     --with-gcc=system \
+     --with-openmpi=install"
+
+WORKDIR /opt/cp2k
+RUN /bin/bash -c -o pipefail \
+    "cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
+     source ./tools/toolchain/install/setup; \
+     make -j "$(nproc)" ARCH=local VERSION=psmp"
+
+RUN /bin/bash -c -o pipefail \
+    "mkdir -p /toolchain/install /toolchain/scripts; \
+     for libdir in \$(ldd ./exe/local/cp2k.psmp | \
+                      grep /opt/cp2k/tools/toolchain/install | \
+                      awk '{print \$3}' | cut -d/ -f7 | \
+                      sort | uniq) setup; do \
+        cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
+     done; \
+     cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
+     unlink ./exe/local/cp2k.popt; \
+     unlink ./exe/local/cp2k_shell.psmp"
+
+FROM ${BASE}
+RUN yum install -y gcc g++ gfortran openssh-clients && \
+    yum clean all
+COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
+COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
+COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
+COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
+COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
+COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
+
+RUN /bin/bash -c -o pipefail \
+    "for binary in cp2k dumpdcd graph xyz2dcd; do \
+        ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
+               /usr/local/bin/\${binary}; \
+     done; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k_shell; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k.popt"
+
+# generate entrypoint.sh
+RUN printf "#!/bin/bash\n\
+ulimit -c 0 -s unlimited\n\
+\
+export OMPI_ALLOW_RUN_AS_ROOT=1\n\
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
+export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
+export OMP_STACKSIZE=16M\n\
+export PATH=/opt/cp2k/exe/local:\${PATH}\n\
+source /opt/cp2k/tools/toolchain/install/setup\n\
+\"\$@\"" \
+>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
+
+# Create shortcut for regression test
+RUN printf "/opt/cp2k/tests/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
+>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
+
+# Define entrypoint
+WORKDIR /mnt
+ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
+CMD ["cp2k", "--help"]
\ No newline at end of file
diff --git a/cp2k/meta.yml b/cp2k/meta.yml
index a6876bd..b1eff3c 100644
--- a/cp2k/meta.yml
+++ b/cp2k/meta.yml
@@ -3,4 +3,6 @@
 2025.1-oe2403lts:
   path: cp2k/2025.1/24.03-lts/Dockerfile
 2025.1-oe2203sp3:
-  path: cp2k/2025.1/22.03-lts-sp3/Dockerfile
\ No newline at end of file
+  path: cp2k/2025.1/22.03-lts-sp3/Dockerfile
+2025.1-oe2203sp4:
+  path: cp2k/2025.1/22.03-lts-sp4/Dockerfile
\ No newline at end of file
-- 
Gitee


From 64bdc593284de9c93bafad619e2c8767013940ff Mon Sep 17 00:00:00 2001
From: openeuler_bot <673672685@qq.com>
Date: Wed, 5 Feb 2025 08:51:44 +0000
Subject: [PATCH 4/4] 22.03-lts-sp1 update cp2k to 2025.1

---
 cp2k/2025.1/22.03-lts-sp1/Dockerfile | 85 ++++++++++++++++++++++++++++
 cp2k/meta.yml                        |  4 +-
 2 files changed, 88 insertions(+), 1 deletion(-)
 create mode 100644 cp2k/2025.1/22.03-lts-sp1/Dockerfile

diff --git a/cp2k/2025.1/22.03-lts-sp1/Dockerfile b/cp2k/2025.1/22.03-lts-sp1/Dockerfile
new file mode 100644
index 0000000..8783408
--- /dev/null
+++ b/cp2k/2025.1/22.03-lts-sp1/Dockerfile
@@ -0,0 +1,85 @@
+ARG BASE=openeuler/openeuler:22.03-lts-sp1
+FROM ${BASE} AS build
+
+ARG VERSION=2025.1
+
+RUN yum update -y && \
+    yum install -y gcc g++ gfortran openssh-clients bzip2 \
+        ca-certificates git make patch pkgconfig unzip wget zlib-devel
+
+RUN if [ "$VERSION" = "2025.1" ]; then \
+        git clone -b master --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    else \
+        git clone -b support/v${VERSION} --recursive https://github.com/cp2k/cp2k.git /opt/cp2k; \
+    fi 
+
+WORKDIR /opt/cp2k/tools/toolchain
+RUN /bin/bash -c -o pipefail \
+    "./install_cp2k_toolchain.sh -j "$(nproc)" \
+     --install-all \
+     --enable-cuda=no --with-deepmd=no \
+     --target-cpu=generic \
+     --with-cusolvermp=no \
+     --with-libtorch=no \
+     --with-gcc=system \
+     --with-openmpi=install"
+
+WORKDIR /opt/cp2k
+RUN /bin/bash -c -o pipefail \
+    "cp ./tools/toolchain/install/arch/local.psmp ./arch/; \
+     source ./tools/toolchain/install/setup; \
+     make -j "$(nproc)" ARCH=local VERSION=psmp"
+
+RUN /bin/bash -c -o pipefail \
+    "mkdir -p /toolchain/install /toolchain/scripts; \
+     for libdir in \$(ldd ./exe/local/cp2k.psmp | \
+                      grep /opt/cp2k/tools/toolchain/install | \
+                      awk '{print \$3}' | cut -d/ -f7 | \
+                      sort | uniq) setup; do \
+        cp -ar /opt/cp2k/tools/toolchain/install/\${libdir} /toolchain/install; \
+     done; \
+     cp /opt/cp2k/tools/toolchain/scripts/tool_kit.sh /toolchain/scripts; \
+     unlink ./exe/local/cp2k.popt; \
+     unlink ./exe/local/cp2k_shell.psmp"
+
+FROM ${BASE}
+RUN yum install -y gcc g++ gfortran openssh-clients && \
+    yum clean all
+COPY --from=build /opt/cp2k/exe/local/ /opt/cp2k/exe/local/
+COPY --from=build /opt/cp2k/tests/ /opt/cp2k/tests/
+COPY --from=build /opt/cp2k/tools/regtesting/ /opt/cp2k/tools/regtesting/
+COPY --from=build /opt/cp2k/src/grid/sample_tasks/ /opt/cp2k/src/grid/sample_tasks/
+COPY --from=build /opt/cp2k/data/ /opt/cp2k/data/
+COPY --from=build /toolchain/ /opt/cp2k/tools/toolchain/
+
+RUN /bin/bash -c -o pipefail \
+    "for binary in cp2k dumpdcd graph xyz2dcd; do \
+        ln -sf /opt/cp2k/exe/local/\${binary}.psmp \
+               /usr/local/bin/\${binary}; \
+     done; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k_shell; \
+     ln -sf /opt/cp2k/exe/local/cp2k.psmp \
+            /usr/local/bin/cp2k.popt"
+
+# generate entrypoint.sh
+RUN printf "#!/bin/bash\n\
+ulimit -c 0 -s unlimited\n\
+\
+export OMPI_ALLOW_RUN_AS_ROOT=1\n\
+export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1\n\
+export OMPI_MCA_btl_vader_single_copy_mechanism=none\n\
+export OMP_STACKSIZE=16M\n\
+export PATH=/opt/cp2k/exe/local:\${PATH}\n\
+source /opt/cp2k/tools/toolchain/install/setup\n\
+\"\$@\"" \
+>/usr/local/bin/entrypoint.sh && chmod 755 /usr/local/bin/entrypoint.sh
+
+# Create shortcut for regression test
+RUN printf "/opt/cp2k/tests/do_regtest.py --mpiexec \"mpiexec --bind-to none\" --maxtasks 8 --workbasedir /mnt \$* local psmp" \
+>/usr/local/bin/run_tests && chmod 755 /usr/local/bin/run_tests
+
+# Define entrypoint
+WORKDIR /mnt
+ENTRYPOINT ["/usr/local/bin/entrypoint.sh"]
+CMD ["cp2k", "--help"]
\ No newline at end of file
diff --git a/cp2k/meta.yml b/cp2k/meta.yml
index b1eff3c..41db02a 100644
--- a/cp2k/meta.yml
+++ b/cp2k/meta.yml
@@ -5,4 +5,6 @@
 2025.1-oe2203sp3:
   path: cp2k/2025.1/22.03-lts-sp3/Dockerfile
 2025.1-oe2203sp4:
-  path: cp2k/2025.1/22.03-lts-sp4/Dockerfile
\ No newline at end of file
+  path: cp2k/2025.1/22.03-lts-sp4/Dockerfile
+2025.1-oe2203sp1:
+  path: cp2k/2025.1/22.03-lts-sp1/Dockerfile
\ No newline at end of file
-- 
Gitee