Add gpaw-23.6.0-1

marcindulak · Oct 20, 2023 · c9b2849 · c9b2849
1 parent 7cc956a
commit c9b2849
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Showing 5 changed files with 11 additions and 5 deletions.
diff --git a/Dockerfile b/Dockerfile
@@ -1,6 +1,6 @@
 # Discover the sha by removing the @sha part and running: timeout 5 docker buildx build --pull --no-cache .
 # Dockerhub does not show the overall sha https://github.com/docker/roadmap/issues/262
-FROM fedora:37@sha256:f99efcddc4dd6736d8a88cc1ab6722098ec1d77dbf7aed9a7a514fc997ca08e0
+FROM fedora:38@sha256:8285246bd5fad4e76e17a71c88dee34c49e2f227dab4ce7df704b592f8e72d41
 
 # https://docs.docker.com/engine/reference/builder/#automatic-platform-args-in-the-global-scope
 ARG TARGETPLATFORM
@@ -13,8 +13,8 @@ RUN echo uname -m $(uname -m)
 LABEL name="GPAW Openmpi" \
       url="https://wiki.fysik.dtu.dk/gpaw/"
 
-ENV GPAW_VERSION 22.8.0
-ENV FEDORA_RELEASE 2.fc37
+ENV GPAW_VERSION 23.6.0
+ENV FEDORA_RELEASE 1.fc38
 
 RUN set -x \
     && dnf install -y \

diff --git a/README.md b/README.md
@@ -15,7 +15,7 @@ First, make sure you are able to run the `docker run hello-world` example https:
 Then test the basic GPAW functionality
 
 ```sh
-docker run --rm -it marcindulak/gpaw-openmpi:latest bash -c '. /etc/profile.d/modules.sh&& module use /usr/share/modulefiles&& module load mpi/openmpi && mpiexec --allow-run-as-root -np 2 python3 -c "import gpaw.mpi; print(gpaw.mpi.rank)"'
+docker run --rm -it marcindulak/gpaw-openmpi:latest bash -c '. /etc/profile.d/modules.sh&& module use /usr/share/modulefiles&& module load mpi/openmpi && PYTHONPATH=$MPI_PYTHON3_SITEARCH OMP_NUM_THREADS=1 mpiexec --allow-run-as-root -np 2 python3 -c "import gpaw.mpi; print(gpaw.mpi.rank)"'
 ```
 
 **Note**: if on MS Windows you are getting 'image operating system "linux" cannot be used on this platform' follow https://docs.docker.com/docker-for-windows/#switch-between-windows-and-linux-containers
@@ -48,7 +48,7 @@ docker compose -f docker-compose.myjob.yml down
 ## Run a job manually
 
 ```sh
-docker run --name myjob --rm -it -v "$(pwd)/myjob:/mnt" marcindulak/gpaw-openmpi:latest bash -c '. /etc/profile.d/modules.sh&& module use /usr/share/modulefiles&& module load mpi/openmpi && cd /mnt&& mpiexec --allow-run-as-root -np 2 python3 h2.py'
+docker run --name myjob --rm -it -v "$(pwd)/myjob:/mnt" marcindulak/gpaw-openmpi:latest bash -c '. /etc/profile.d/modules.sh&& module use /usr/share/modulefiles&& module load mpi/openmpi && cd /mnt&& PYTHONPATH=$MPI_PYTHON3_SITEARCH OMP_NUM_THREADS=1 mpiexec --allow-run-as-root -np 2 python3 h2.py'
 ```
 
 ## Examine the created output file

diff --git a/docker-compose.ci.yml b/docker-compose.ci.yml
@@ -12,4 +12,6 @@ services:
         module use /usr/share/modulefiles
         module load mpi/openmpi
         cd /mnt
+        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export OMP_NUM_THREADS=1
         mpiexec --allow-run-as-root -np 1 python3 h2.py && grep "Free energy" h2.txt
diff --git a/docker-compose.myjob.yml b/docker-compose.myjob.yml
@@ -12,4 +12,6 @@ services:
         module use /usr/share/modulefiles
         module load mpi/openmpi
         cd /mnt
+        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export OMP_NUM_THREADS=1
         mpiexec --allow-run-as-root -np 2 python3 h2.py && grep "Free energy" h2.txt
diff --git a/docker-compose.test.yml b/docker-compose.test.yml
@@ -9,6 +9,8 @@ services:
         . /etc/profile.d/modules.sh
         module use /usr/share/modulefiles
         module load mpi/openmpi
+        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export OMP_NUM_THREADS=1
         python3 -c "import gpaw.mpi; print(gpaw.mpi.rank)"
         cat <<'EOF' > h2.py
         from ase import Atoms