Merge pull request #10 from MolSSI/spread-the-word

Publish and tell the world about the CLI

README.md

@@ -23,5 +23,12 @@ The web application and service can be found at https://qikprop.molssi.org.
 
 CLI and Python Library
 ----------------------
-The CLI tool and Python Library are downloadable through PyPI and Conda-Forge (soon, links and install instruction 
-available when published)
+The CLI tool and Python Library are downloadable through PyPI or Conda-Forge 
+
+```bash
+conda install -c conda-forge qikpropservice
+```
+OR
+```bash
+pip install qikpropservice
+```

webapp/app/main/views.py

@@ -13,6 +13,9 @@
 import traceback
 
 from ..qp import OptionMap
+from .. import __version_spec__
+
+_version = ".".join((str(i) for i in __version_spec__))
 
 
 logger = logging.getLogger(__name__)
@@ -82,13 +85,17 @@ def debug(file, filename, kwargs):
             staged_file = inbound_staging_web(file, filename, checksum)
             print(f"File at invocation is {staged_file}")
             run_qikprop_worker.delay(str(staged_file), options, checksum)
-            return render_template('qikpropservice/upload_data_form.html', form=form, hash=checksum)
+            return render_template('qikpropservice/upload_data_form.html', form=form,
+                                   hash=checksum,
+                                   version=_version)
         except Exception as e:
             save_access(page="homepage", access_type="run", error=str(e))
             flash(traceback.format_exc())
 
     # return the empty form
-    return render_template('qikpropservice/upload_data_form.html', form=form)
+    return render_template('qikpropservice/upload_data_form.html',
+                           form=form,
+                           version=_version)
 
 
 # Experimental, not working API sections

webapp/app/templates/qikpropservice/upload_data_form.html

@@ -23,7 +23,7 @@
             <img height="110px" src="{{ url_for('static', filename='img/molssi.jpg') }}"
                  alt="The Molecular Sciences Software Institute"
                  class="my-auto">
-            <h3 class="text-center my-auto">QikProp Processor v0.2</h3>
+            <h3 class="text-center my-auto">QikProp Processor v{{ version }}</h3>
         </div>
 
 {#      <p>Add comments here </p>  #}
@@ -92,7 +92,7 @@ <h1>QikProp v3.0 Computation</h1>
     MolSSI thanks <a href="http://zarbi.chem.yale.edu/">William L. Jorgensen</a> and
     <a href="https://www.schrodinger.com/">Schrödinger</a> for the licensing of this software as a service.
 
-    <div id="dialog-message" title="QikProp Sergice">
+    <div id="dialog-message" title="QikProp Service">
         <p id="msg"></p>
     </div>
 
@@ -107,6 +107,25 @@ <h3>Files will be at
         </div>
     {% endif %}
 
+    <div class="jumbotron">
+        <h2>QikProp as a Service CLI tool</h2>
+        <p>This QikProp as a Service is now available as a PyPI or Conda-Forge installable CLI tool which supports
+            multi-file input and wraps the service's API endpoints.
+        </p>
+        <ul class="list-group" style="text-align:justify">
+        <li class="list-group-item">
+            Via Conda-Forge:
+            <code>conda install -c conda-forge qikpropservice</code>
+            <a class="btn btn-primary btn-sm" href="https://github.com/conda-forge/qikpropservice-feedstock" role="button">Package GitHub Feedstock Link</a>
+        </li>
+        <li class="list-group-item">
+            Via PyPI/pip:
+            <code>pip install qikpropservice</code>
+            <a class="btn btn-primary btn-sm" href="https://pypi.org/project/qikpropservice/#modal-close" role="button">PyPI Package Link</a>
+        </li>
+        </ul>
+    </div>
+
 {% endblock %}
 
 

webapp/docker-compose.bridgecfg.yml

@@ -0,0 +1,18 @@
+version: "3.7"
+
+# Note: YAML boolean values (true, false, yes, no, on, off) must be
+#  enclosed in quotes, so that the parser interprets them as strings.
+
+# Custom network configs to avoid overwriting subdomains already in use
+
+networks:
+  frontend:
+      driver: bridge
+      ipam:
+          config:
+              - subnet: 172.30.0.0/16
+  backend:
+      driver: bridge
+      ipam:
+          config:
+              - subnet: 172.31.0.0/16