Visualization Pass #228
Visualization Pass #228
Conversation
|
Nice! I'll be able to get a proper review first thing in the morning. What outstanding things do you have for it? |
|
This pull request introduces 2 alerts when merging b8c5dfd into 9a3aef5 - view on LGTM.com new alerts:
Comment posted by LGTM.com |
|
Lots of things really, but good enough to get in. |
dgasmith
force-pushed
the
visualization
branch
2 times, most recently
from
ba458df
to
69a4957
Compare
|
This pull request fixes 2 alerts when merging af42704 into 9a3aef5 - view on LGTM.com fixed alerts:
Comment posted by LGTM.com |
| as_array : bool, optional | ||
| Converts the returned values to NumPy arrays | ||
| force : bool, optional | ||
| Forces a requery if data is already present | ||
|
|
||
| Returns | ||
| ------- | ||
| success : bool |
| @@ -80,6 +80,7 @@ def add_specification(self, | |||
| spec = TorsionDriveSpecification( | |||
| name=lname, optimization_spec=optimization_spec, qc_spec=qc_spec, description=description) | |||
| self.data.td_specs[lname] = spec | |||
| self.save() | |||
There was a problem hiding this comment.
Why does the TDDaset's add_ method here call a save back to the Fractal server? This seems to be different behavior from the other Collection classes which don't invoke save until its manually called or compute is called?
There was a problem hiding this comment.
Yes, Procedure Datasets track their data by ObjectId as our querying is less exact for procedures. Result Datasets only need the molecule ObjectId and it can find the exact result it needs.
| @@ -141,14 +142,18 @@ def add_entry(self, | |||
| raise KeyError(f"Record {name} already in the dataset.") | |||
|
|
|||
| self.data.records[lname] = record | |||
| self.save() | |||
There was a problem hiding this comment.
Same question about save here in a get method
There was a problem hiding this comment.
This is an add_entry we must call save here to update the record. Slower, but safer version of Dataset add_entry, we do not expect tens of thousands of entries here.
|
Everything is fine here except for the minor return type issue. Please approve and merge, I will fix the string issue in another PR. |
Description
This is a first pass at Dataset visualization which to plot statistics in Juypter notebooks. We picked the Plotly graph library because it both produce nice interactive graphs and also has the Dash library built on top which will easily allow us to build exploration web apps with the same code.
Bar plot example:
Violin plot example:
Other items:
Dataset.get_history()will not automatically perform a variety of queries to pull down all matching data.Random bits:
qcfractal-managerconfig top level now long accepts additional arguments.start-periodicflag as an optional arg.Dataset.units.Dataset.units="eV"would change all internal units to electron volts for example, fixes Dataset DataFrame units #208.Status