diff --git a/.docker/cp2k-code.yml b/.docker/cp2k-code.yml index d38915f..cc6b0a0 100644 --- a/.docker/cp2k-code.yml +++ b/.docker/cp2k-code.yml @@ -6,4 +6,4 @@ filepath_executable: /opt/conda/envs/cp2k/bin/cp2k.psmp append_text: prepend_text: | eval "$(command conda shell.bash hook 2> /dev/null)" - conda activate cp2k + mamba activate cp2k diff --git a/Dockerfile b/Dockerfile index 7e47034..b08ee41 100644 --- a/Dockerfile +++ b/Dockerfile @@ -19,7 +19,7 @@ RUN set -ex ; \ USER aiida -RUN conda create --yes -c conda-forge -n cp2k cp2k=9.1 && conda clean --all -f -y +RUN mamba create --yes -c conda-forge -n cp2k cp2k=9.1 && mamba clean --all -f -y # Install aiida-cp2k plugin. COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" . /home/aiida/aiida-cp2k diff --git a/conftest.py b/conftest.py index fd00978..d9455ec 100644 --- a/conftest.py +++ b/conftest.py @@ -9,7 +9,7 @@ def cp2k_code(aiida_local_code_factory): return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", - prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', + prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nmamba activate cp2k\n', )