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Add cp2k-postprocess tools to daint-gpu computer (#21)
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yakutovicha authored May 13, 2024
1 parent 89a895e commit ffa254b
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18 changes: 18 additions & 0 deletions daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml
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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

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