feat: add fold input example

Author: mesakhcienet

examples/science/af3-slurm/af3-slurm.yaml

@@ -129,6 +129,9 @@ vars:
   - type: data
     destination: "/tmp/slurm_client.py.j2"
     source: $(ghpc_stage("examples/simple_ipynb_launcher/adm/slurm_client.py.j2"))
+  - type: data
+    destination: "/tmp/fold_input_example.json"
+    source: $(ghpc_stage("examples/simple_ipynb_launcher/adm/fold_input_example.json"))
   - type: data
     destination: "/tmp/visualization.py"
     source: $(ghpc_stage("examples/simple_ipynb_launcher/adm/visualization.py"))

examples/science/af3-slurm/examples/simple_ipynb_launcher/adm/fold_input_example.json

@@ -0,0 +1 @@
+{"name": "2PV7", "sequences": [{"protein": {"id": ["A", "B"], "sequence": "GMRESYANENQFGFKTINSDIHKIVIVGGYGKLGGLFARYLRASGYPISILDREDWAVAESILANADVVIVSVPINLTLETIERLKPYLTENMLLADLTSVKREPLAKMLEVHTGAVLGLHPMFGADIASMAKQVVVRCDGRFPERYEWLLEQIQIWGAKIYQTNATEHDHNMTYIQALRHFSTFANGLHLSKQPINLANLLALSSPIYRLELAMIGRLFAQDAELYADIIMDKSENLAVIETLKQTYDEALTFFENNDRQGFIDAFHKVRDWFGDYSEQFLKESRQLLQQANDLKQG"}}], "modelSeeds": [1], "dialect": "alphafold3", "version": 1}

examples/science/af3-slurm/examples/simple_ipynb_launcher/adm/ipynb-setup-config.yml

@@ -106,6 +106,13 @@
       register: copy_visualization
       ignore_errors: true
 
+    - name: Copy fold_input_example.json
+      ansible.builtin.copy:
+        src: /tmp/fold_input_example.json
+        dest: "{{ ipynb_setup_folder }}/fold_input_example.json"
+      register: copy_fold_input_example
+
+      ignore_errors: true
     - name: Render slurm_client.py from template locally
       ansible.builtin.template:
         src: /tmp/slurm_client.py.j2
@@ -204,6 +211,7 @@
               {'name': 'notebook-requirements.txt', 'result': copy_requirements},
               {'name': 'visualization.py', 'result': copy_visualization},
               {'name': 'slurm_client.py', 'result': copy_slurm_client},
+              {'name': 'fold_input_example.json', 'result': copy_fold_input_example},
               {'name': 'slurm-rest-api-notebook.ipynb', 'result': copy_notebook},
               {'name': '__init__.py', 'result': copy_init},
               {'name': 'ipynb-upload-config.yml', 'result': copy_ipynb_upload_config},

examples/science/af3-slurm/examples/simple_ipynb_launcher/adm/ipynb-upload-config.yml

@@ -65,6 +65,12 @@
       register: upload_notebook
       ignore_errors: true
 
+    - name: Upload fold_input_example.json to GCS
+      ansible.builtin.command:
+        cmd: gcloud storage cp {{ ipynb_setup_folder }}/fold_input_example.json gs://{{ af3ipynb_bucket }}/fold_input_example.json
+      register: upload_fold_input_example
+      ignore_errors: true
+
     - name: Upload slurm_info.json to GCS
       ansible.builtin.command:
         cmd: gcloud storage cp {{ slurm_rest_info_path }} gs://{{ af3ipynb_bucket }}/libs/slurm_info.json
@@ -84,6 +90,7 @@
               {'name': 'slurm_client.py', 'result': upload_slurm_client},
               {'name': '__init__.py', 'result': upload_init},
               {'name': 'slurm-rest-api-notebook.ipynb', 'result': upload_notebook},
+              {'name': 'fold_input_example.json', 'result': upload_fold_input_example},
               {'name': 'slurm_info.json', 'result': upload_slurm_info},
             ] | selectattr('result.failed', 'defined') | selectattr('result.failed') | list
           }}