mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
Enable OpenPMD explicitly (not done by default)
This commit is contained in:
Matthias Krack
parent
4e811310d5
commit
eaadeeb9d3
17 changed files with 56 additions and 38 deletions
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi openmpi -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi openmpi -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi openmpi
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi openmpi -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -47,10 +47,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu P100 -gv 13 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu P100 -gv 13 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu P100 -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu P100 -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -35,10 +35,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 15 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 15 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 15 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 15 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 10 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 10 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 10 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 10 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 12 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 12 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 12 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 12 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 15 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 15 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 15 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 15 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -42,10 +42,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -35,10 +35,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 16 -mpi mpich -ue
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RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 16 -mpi mpich -ue -ef openpmd
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv psmp -gv 16 -gpu none -mpi mpich
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RUN ./make_cp2k.sh -cv psmp -gv 16 -gpu none -mpi mpich -ef openpmd
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu none -gv 13 -mpi no -ue
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu none -gv 13 -mpi no -ue
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv ssmp -gv 13 -gpu none -mpi no
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RUN ./make_cp2k.sh -cv ssmp -gv 13 -gpu none -mpi no
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###### Stage 2: Install CP2K ######
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@ -47,10 +47,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu P100 -gv 13 -mpi no -ue
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu P100 -gv 13 -mpi no -ue
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv ssmp -gv 13 -gpu P100 -mpi no
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RUN ./make_cp2k.sh -cv ssmp -gv 13 -gpu P100 -mpi no
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###### Stage 2: Install CP2K ######
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@ -35,10 +35,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu none -gv 16 -mpi no -ue
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RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu none -gv 16 -mpi no -ue
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv ssmp -gv 16 -gpu none -mpi no
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RUN ./make_cp2k.sh -cv ssmp -gv 16 -gpu none -mpi no
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###### Stage 2: Install CP2K ######
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@ -44,10 +44,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv ssmp-static -gpu none -gv 14 -mpi no
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RUN ./make_cp2k.sh -bd_only -cv ssmp-static -gpu none -gv 14 -mpi no
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv ssmp-static -gv 14 -gpu none -mpi no
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RUN ./make_cp2k.sh -cv ssmp-static -gv 14 -gpu none -mpi no
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###### Stage 2: Install CP2K ######
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@ -56,14 +56,21 @@ def main() -> None:
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# Spack/CMake based testers
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with OutputFile(f"Dockerfile.test_spack_psmp", args.check) as f:
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f.write(install_cp2k_spack("psmp", mpi_mode="mpich"))
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f.write(
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install_cp2k_spack("psmp", mpi_mode="mpich", feature_flags="-ef openpmd")
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)
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for gcc_version in 10, 11, 12, 14, 15:
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with OutputFile(
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f"Dockerfile.test_spack_psmp-gcc{gcc_version}", args.check
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) as f:
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f.write(
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install_cp2k_spack("psmp", mpi_mode="mpich", gcc_version=gcc_version)
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install_cp2k_spack(
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"psmp",
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mpi_mode="mpich",
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gcc_version=gcc_version,
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feature_flags="-ef openpmd",
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)
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)
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with OutputFile(f"Dockerfile.test_spack_ssmp-rawhide", args.check) as f:
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@ -83,6 +90,7 @@ def main() -> None:
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mpi_mode="mpich",
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base_image="fedora:rawhide",
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gcc_version=16,
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feature_flags="-ef openpmd",
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)
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)
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@ -93,6 +101,7 @@ def main() -> None:
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mpi_mode="mpich",
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base_image="fedora:latest",
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gcc_version=15,
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feature_flags="-ef openpmd",
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)
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)
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@ -103,15 +112,22 @@ def main() -> None:
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mpi_mode="mpich",
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base_image="opensuse/leap:15.6",
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gcc_version=14,
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feature_flags="-ef openpmd",
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)
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)
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with OutputFile(f"Dockerfile.test_spack_psmp-4x2", args.check) as f:
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testopts = f"--mpiranks=4 --ompthreads=2"
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f.write(install_cp2k_spack("psmp", mpi_mode="mpich", testopts=testopts))
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f.write(
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install_cp2k_spack(
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"psmp", mpi_mode="mpich", testopts=testopts, feature_flags="-ef openpmd"
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)
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)
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with OutputFile(f"Dockerfile.test_spack_openmpi-psmp", args.check) as f:
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f.write(install_cp2k_spack("psmp", mpi_mode="openmpi"))
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f.write(
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install_cp2k_spack("psmp", mpi_mode="openmpi", feature_flags="-ef openpmd")
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)
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with OutputFile(f"Dockerfile.test_spack_ssmp", args.check) as f:
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f.write(install_cp2k_spack("ssmp", mpi_mode="no"))
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@ -139,6 +155,7 @@ def main() -> None:
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base_image="docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04",
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gcc_version=13,
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gpu_model="P100",
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feature_flags="-ef openpmd",
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testopts="--keepalive",
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)
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)
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@ -636,6 +653,7 @@ def install_cp2k_spack(
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base_image: str = "ubuntu:24.04",
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gcc_version: int = 13,
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gpu_model: str = "none",
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feature_flags: str = "",
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testopts: str = "",
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) -> str:
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# Ubuntu 24.04 provides no gcc-15 package whereas GCC 15 is the default for fedora:43
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@ -669,10 +687,10 @@ COPY . cp2k/
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# Build CP2K dependencies
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WORKDIR /opt/cp2k
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RUN ./make_cp2k.sh -bd_only -cv {version} -gpu {gpu_model} -gv {gcc_version} -mpi {mpi_mode} {use_externals}
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RUN ./make_cp2k.sh -bd_only -cv {version} -gpu {gpu_model} -gv {gcc_version} -mpi {mpi_mode} {use_externals} {feature_flags}
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# Build and install CP2K
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RUN ./make_cp2k.sh -cv {version} -gv {gcc_version} -gpu {gpu_model} -mpi {mpi_mode}
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RUN ./make_cp2k.sh -cv {version} -gv {gcc_version} -gpu {gpu_model} -mpi {mpi_mode} {feature_flags}
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"""
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)
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output += (
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