From bb5be41e2b57320de441004aaec8c8147b32f8b4 Mon Sep 17 00:00:00 2001
From: Aliaksandr Yakutovich <yakutovicha@gmail.com>
Date: Tue, 19 Mar 2024 14:57:44 +0500
Subject: [PATCH] Update code setup.

---
 .docker/cp2k-code.yml | 6 ++++--
 Dockerfile            | 7 +++++++
 2 files changed, 11 insertions(+), 2 deletions(-)

diff --git a/.docker/cp2k-code.yml b/.docker/cp2k-code.yml
index b0031fd1..d38915f0 100644
--- a/.docker/cp2k-code.yml
+++ b/.docker/cp2k-code.yml
@@ -1,7 +1,9 @@
 label: cp2k
 computer: localhost
 description:
-input_plugin: cp2k
+default_calc_job_plugin: cp2k
 filepath_executable: /opt/conda/envs/cp2k/bin/cp2k.psmp
 append_text:
-prepend_text: "conda activate cp2k"
+prepend_text: |
+  eval "$(command conda shell.bash hook 2> /dev/null)"
+  conda activate cp2k
diff --git a/Dockerfile b/Dockerfile
index 3ca60bd1..7e470349 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -12,6 +12,13 @@ FROM aiidateam/aiida-core-with-services:2.5.0
 # To prevent the container to exit prematurely.
 ENV KILL_ALL_RPOCESSES_TIMEOUT=50
 
+USER root
+RUN set -ex ; \
+  apt-get update ; \
+  apt-get install -y --no-install-recommends libsymspg1
+
+USER aiida
+
 RUN conda create --yes -c conda-forge -n cp2k cp2k=9.1 && conda clean --all -f -y
 
 # Install aiida-cp2k plugin.