From ffa254b9dfa05dd2f9d4757eb11830ae6bcba72b Mon Sep 17 00:00:00 2001
From: Aliaksandr Yakutovich <yakutovicha@gmail.com>
Date: Mon, 13 May 2024 15:18:13 +0200
Subject: [PATCH] Add cp2k-postprocess tools to daint-gpu computer (#21)

---
 daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)
 create mode 100644 daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml

diff --git a/daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml b/daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml
new file mode 100644
index 0000000..293e9bd
--- /dev/null
+++ b/daint.cscs.ch/gpu/codes/cp2k-postprocess.yaml
@@ -0,0 +1,18 @@
+---
+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