working version of dummy aiidalab

Dockerfile

@@ -5,7 +5,7 @@ RUN apt-get update && apt-get install -y git openssh-client && rm -rf /var/lib/a
 # Download and install AiiDA plugin for MarketPlace UC3
 RUN git config --global user.name "MarketPlace" && git config --global user.email "[email protected]"
 RUN mkdir -p /marketplace
-RUN --mount=type=secret,id=mp_gitlab_token git clone "https://token:$(cat /run/secrets/mp_gitlab_token)@gitlab.cc-asp.fraunhofer.de/Daniel.Marchand/aiida-marketusercase3.git" /marketplace/aiida-marketusercase3
+RUN git clone [email protected]:daniel-sintef/aiida-marketusercase3.git  /marketplace/aiida-marketusercase3
 RUN pip install -e /marketplace/aiida-marketusercase3 && reentry scan
 
 # Copy in UC3 App

Dockerfile_SSH

@@ -3,10 +3,10 @@ FROM aiidalab/aiidalab-docker-stack:latest
 RUN apt-get update && apt-get install -y git openssh-client && rm -rf /var/lib/apt/lists/*
 
 # Download and install AiiDA plugin for MarketPlace UC3
-RUN mkdir -p -m 0700 ~/.ssh && ssh-keyscan gitlab.cc-asp.fraunhofer.de >> ~/.ssh/known_hosts
+RUN mkdir -p -m 0700 ~/.ssh && ssh-keyscan github.com >> ~/.ssh/known_hosts
 RUN git config --global user.name "MarketPlace" && git config --global user.email "[email protected]"
 RUN mkdir -p /marketplace
-RUN --mount=type=ssh git clone git@gitlab.cc-asp.fraunhofer.de:Daniel.Marchand/aiida-marketusercase3.git /marketplace/aiida-marketusercase3
+RUN --mount=type=ssh git clone 'git@github.com:daniel-sintef/aiida-marketusercase3.git'  /marketplace/aiida-marketusercase3
 RUN pip install -e /marketplace/aiida-marketusercase3 && reentry scan
 
 # Copy in UC3 App

setup_droplet.sh

@@ -0,0 +1,17 @@
+if [ -f "/home/aiida/.ssh/config" ]; then
+    cat /home/aiida/apps/aiidalab-mp-uc3/sshfiles/config >> /home/aiida/.ssh/config
+else
+    cp /home/aiida/apps/aiidalab-mp-uc3/sshfiles/config /home/aiida/.ssh/
+fi
+
+# I'm certain smarter use of options would mean we can bypass copying the known_hosts
+# AiiDA's AutoAdd policy *should* handle this, but doesn't...
+if [ -f "/home/aiida/.ssh/known_hosts" ]; then
+    cat /home/aiida/apps/aiidalab-mp-uc3/sshfiles/known_hosts >> /home/aiida/.ssh/known_hosts
+else
+    cp /home/aiida/apps/aiidalab-mp-uc3/sshfiles/known_hosts /home/aiida/.ssh/
+fi
+
+verdi computer setup --config /home/aiida/apps/aiidalab-mp-uc3/setup_files/droplet/computer_setup.yml
+verdi computer configure ssh --config /home/aiida/apps/aiidalab-mp-uc3/setup_files/droplet/computer_configure.yml droplet
+verdi code setup --config /home/aiida/apps/aiidalab-mp-uc3/setup_files/droplet/code_setup.yml

setup_files/droplet/code_setup.yml

@@ -0,0 +1,8 @@
+label: "FSP-dummy"
+description: "Dummy Flame spray code "
+input_plugin: "dummy_marketuc3"
+on_computer: true
+remote_abs_path: "/home/aiida/bin/wait_watch.sh"
+computer: "droplet"
+prepend_text: ""
+append_text: ""

setup_files/droplet/computer_configure.yml

@@ -0,0 +1,17 @@
+username:               "root"
+port:                   22
+look_for_keys:          True
+key_filename:           "/home/aiida/.ssh/aiidalabkey"
+timeout:                60
+allow_agent:            True
+proxy_jump:             ""
+proxy_command:          ""
+compress:               True
+gss_auth:               False
+gss_kex:                False
+gss_deleg_creds:        False
+gss_host:               ""
+load_system_host_keys:  True
+key_policy:             "AutoAddPolicy"
+use_login_shell:        True
+safe_interval:          30.0

setup_files/droplet/computer_setup.yml

@@ -0,0 +1,11 @@
+label: droplet 
+hostname: 161.35.206.72
+description: "droplet instance"
+transport: "ssh"
+scheduler: "direct"
+shebang: "#!/bin/bash"
+work_dir: "/home/aiida"
+mpirun_command: "run -np {tot_num_mpiprocs}"
+mpiprocs_per_machine: 1 
+prepend_text: " "
+append_text: " "

sshfiles/config

@@ -8,3 +8,8 @@ Host jumpunity
 Host stepstone.sintef.no
     StrictHostKeyChecking no
     IdentityFile /home/aiida/.ssh/stepstone
+
+Host droplet 
+    Hostname 161.35.206.72
+    User root 
+    IdentityFile /home/aiida/.ssh/aiidalabkey

uc3.ipynb

@@ -130,7 +130,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3.9.13 ('mp_uc3')",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
   },
@@ -144,7 +144,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.13"
+   "version": "3.8.10"
   },
   "vscode": {
    "interpreter": {

uc3/base_widgets_mod.py

@@ -54,7 +54,7 @@ def update(self, _=None) -> None:
                     f"{code_setup['label']}-{computer_path.name}": code_setup,
                 }
                 app_database["default"] = computer_path.name
-            app_database = {"marketusercase3": app_database}
+            app_database = {"dummy_marketuc3": app_database}
 
             database = deepcopy(aiida_code_registry_database)
             database.update(app_database)

uc3/steps.py

@@ -1,5 +1,6 @@
 """The AiiDAlab App steps."""
 import json
+import uuid
 import logging
 import subprocess
 from copy import copy
@@ -9,7 +10,7 @@
 import shortuuid
 import traitlets
 from aiida.engine import ProcessState, submit
-from aiida.orm import ArrayData, Code, Dict, ProcessNode, load_code
+from aiida.orm import ArrayData, Code, Dict, Str, ProcessNode, load_code
 from aiida.plugins import CalculationFactory
 from aiidalab_widgets_base import (
     AiidaNodeViewWidget,
@@ -45,7 +46,7 @@ def __init__(self, **kwargs):
         self._logger = kwargs.pop("logger", logging.getLogger("aiidalab_mp_uc3"))
 
         text_description = ipw.HTML(
-            value="   Key must be called stepstone. \n Skip Manually to the next step if you have already uploaded a key",
+            value="   Key must be called aiidalabkey. \n Skip Manually to the next step if you have already uploaded a key",
         )
 
         children = [text_description, self._inp_private_key, self._upload_button]
@@ -138,7 +139,7 @@ def _install_codecomputer(self, _=None):
         self.message = "Installing Computer"
         keygen_cmd = [
             "sh",
-            "/home/aiida/apps/aiidalab-mp-uc3/setup_unity.sh",
+            "/home/aiida/apps/aiidalab-mp-uc3/setup_droplet.sh",
             "&&",
             "reentry",
             "scan",
@@ -172,7 +173,7 @@ def __init__(self, **kwargs) -> None:
         )
         # create code selection field
         self.computer_code_selector = ComputationalResourcesWidget(
-            input_plugin="marketusercase3"
+            input_plugin="dummy_marketuc3"
         )
         self.computer_code_selector.observe(self._set_code_value, ["value"])
 
@@ -349,10 +350,11 @@ def _observe_configuration(self, change):
             )
 
     def submit_calc(self, button):
-        fluent_calcjob = CalculationFactory("marketusercase3")
+        fluent_calcjob = CalculationFactory("dummy_marketuc3")
         fluentcalc_builder = fluent_calcjob.get_builder()
         fluentcalc_builder.user_inputs = Dict(dict=self.user_inputs)
         fluentcalc_builder.code = self.mpuc3_code
+        fluentcalc_builder.job_uuid = Str(str(uuid.uuid4()))
 
         # Not sure how to get around hard coding this...
         fluentcalc_builder.metadata.options.resources = {