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Add cp2k-postprocess tools to daint-gpu computer (#21)
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--- | ||
label: '{{ code_name }}' | ||
description: Postprocessing of CP2K output files using the {{ code_name }} code from the cp2k-spm-tools. | ||
default_calc_job_plugin: nanotech_empa.{{ code_name }} | ||
filepath_executable: /apps/empa/205-apps/cp2k-spm-tools/{{ code_name }}_from_wfn.py | ||
prepend_text: | | ||
module load cray-python | ||
export PYTHONPATH=$PYTHONPATH:"/apps/empa/205-apps/ase" | ||
append_text: '' | ||
metadata: | ||
template_variables: | ||
code_name: | ||
type: list | ||
key_display: Code name | ||
options: | ||
- stm | ||
- overlap | ||
- hrstm |