diff --git a/README.md b/README.md index 6a7544f..791f461 100644 --- a/README.md +++ b/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 +``` diff --git a/webapp/app/main/views.py b/webapp/app/main/views.py index 6e5051a..34d8a05 100644 --- a/webapp/app/main/views.py +++ b/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 diff --git a/webapp/app/templates/qikpropservice/upload_data_form.html b/webapp/app/templates/qikpropservice/upload_data_form.html index 2f56154..0e74817 100644 --- a/webapp/app/templates/qikpropservice/upload_data_form.html +++ b/webapp/app/templates/qikpropservice/upload_data_form.html @@ -23,7 +23,7 @@ The Molecular Sciences Software Institute -

QikProp Processor v0.2

+

QikProp Processor v{{ version }}

{#

Add comments here

#} @@ -92,7 +92,7 @@

QikProp v3.0 Computation

MolSSI thanks William L. Jorgensen and Schrödinger for the licensing of this software as a service. -
+

@@ -107,6 +107,25 @@

Files will be at

{% endif %} +
+

QikProp as a Service CLI tool

+

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. +

+ +
+ {% endblock %} diff --git a/webapp/docker-compose.bridgecfg.yml b/webapp/docker-compose.bridgecfg.yml new file mode 100644 index 0000000..a3b1908 --- /dev/null +++ b/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 \ No newline at end of file