From ecb1f701ae0ce940c5b1436fd34ab036d0412284 Mon Sep 17 00:00:00 2001
From: Marcin Dulak <marcindulak@users.noreply.github.com>
Date: Sun, 13 Oct 2024 12:42:08 +0200
Subject: [PATCH] Release gpaw-24.6.0-1

---
 .github/workflows/main.yml | 2 +-
 Dockerfile                 | 6 +++---
 docker-compose.ci.yml      | 3 +--
 docker-compose.myjob.yml   | 3 +--
 docker-compose.test.yml    | 5 ++---
 myjob/h2.py                | 2 +-
 6 files changed, 9 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
index de5f5d6..ace1d88 100644
--- a/.github/workflows/main.yml
+++ b/.github/workflows/main.yml
@@ -32,4 +32,4 @@ jobs:
       - name: test the image
         run: |
           set -eo pipefail
-          docker-compose -f docker-compose.ci.yml up --exit-code-from gpaw
+          docker compose -f docker-compose.ci.yml up --exit-code-from gpaw
diff --git a/Dockerfile b/Dockerfile
index 1bd12aa..6efd331 100644
--- 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 used to not show the overall sha https://github.com/docker/roadmap/issues/262
-FROM fedora:40@sha256:5ce8497aeea599bf6b54ab3979133923d82aaa4f6ca5ced1812611b197c79eb0
+# Alternatively find the sha in Dockerhub UI https://github.com/docker/roadmap/issues/262
+FROM fedora:40@sha256:d0207dbb078ee261852590b9a8f1ab1f8320547be79a2f39af9f3d23db33735e
 
 # https://docs.docker.com/engine/reference/builder/#automatic-platform-args-in-the-global-scope
 ARG TARGETPLATFORM
@@ -13,7 +13,7 @@ RUN echo uname -m $(uname -m)
 LABEL name="GPAW Openmpi" \
       url="https://wiki.fysik.dtu.dk/gpaw/"
 
-ENV GPAW_VERSION 24.1.0
+ENV GPAW_VERSION 24.6.0
 ENV FEDORA_RELEASE 1.fc40
 
 RUN set -x \
diff --git a/docker-compose.ci.yml b/docker-compose.ci.yml
index d7aaf28..2752871 100644
--- a/docker-compose.ci.yml
+++ b/docker-compose.ci.yml
@@ -1,4 +1,3 @@
-version: '3'
 services:
   gpaw:
     image: 'gpaw-openmpi:latest'
@@ -12,6 +11,6 @@ services:
         module use /usr/share/modulefiles
         module load mpi/openmpi
         cd /mnt
-        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export PYTHONPATH=$$MPI_PYTHON3_SITEARCH
         export OMP_NUM_THREADS=1
         mpiexec --allow-run-as-root -np 1 python3 h2.py && grep "Free energy" h2.txt
diff --git a/docker-compose.myjob.yml b/docker-compose.myjob.yml
index 03e4b1b..10a7ce8 100644
--- a/docker-compose.myjob.yml
+++ b/docker-compose.myjob.yml
@@ -1,4 +1,3 @@
-version: '3'
 services:
   gpaw:
     image: 'marcindulak/gpaw-openmpi:latest'
@@ -12,6 +11,6 @@ services:
         module use /usr/share/modulefiles
         module load mpi/openmpi
         cd /mnt
-        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export PYTHONPATH=$$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
index d91da14..3742741 100644
--- a/docker-compose.test.yml
+++ b/docker-compose.test.yml
@@ -1,4 +1,3 @@
-version: '3'
 services:
   sut:
     build: .
@@ -9,7 +8,7 @@ services:
         . /etc/profile.d/modules.sh
         module use /usr/share/modulefiles
         module load mpi/openmpi
-        export PYTHONPATH=$MPI_PYTHON3_SITEARCH
+        export PYTHONPATH=$$MPI_PYTHON3_SITEARCH
         export OMP_NUM_THREADS=1
         python3 -c "import gpaw.mpi; print(gpaw.mpi.rank)"
         cat <<'EOF' > h2.py
@@ -17,7 +16,7 @@ services:
         from gpaw import GPAW, PW
         h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)])
         h2.center(vacuum=2.5)
-        h2.set_calculator(GPAW(xc='PBE', mode=PW(300), txt='h2.txt'))
+        h2.calc = GPAW(xc='PBE', mode=PW(300), txt='h2.txt')
         h2.get_potential_energy()
         h2.get_forces()
         EOF
diff --git a/myjob/h2.py b/myjob/h2.py
index e80b147..1c47346 100644
--- a/myjob/h2.py
+++ b/myjob/h2.py
@@ -2,6 +2,6 @@
 from gpaw import GPAW, PW
 h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)])
 h2.center(vacuum=2.5)
-h2.set_calculator(GPAW(xc='PBE', mode=PW(300), txt='h2.txt'))
+h2.calc = GPAW(xc='PBE', mode=PW(300), txt='h2.txt')
 h2.get_potential_energy()
 h2.get_forces()