Lori A. Burns
Lori A. Burns
Came across [chemfp](https://chemfp.readthedocs.io/en/chemfp-1.5/using-api.html#byte-and-hex-fingerprints) this weekend. unfortunately the free version doesn't have py3 support. The author is the fellow whose blog posts taught me how to do the hover-over-graph-to-get-molecule-img-popup for BFDb....
Sure. The `cmiles` definitely looks more tightly focused. At least the `chemfp` is recorded, and I've closed a browser tab. :-)
Those are very nice plotly plots!
To get it in the right thread, I again propose `DQM` -> `QCA`.
Where might your `gcp` be from? There's conda gcp from `-c psi4` (from a Grimme tarball). That one should be ok. It had the quirk of too much printing (see...
turn off the blue bkgd + white grid lines for both ternary and threads or just the former?
What about making it like `binary` where only the named files are not read into memory? Perhaps add a note that `scratch_messy=True` required to avoid surprise.
Is it localized in the harness execute fn (e.g., https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/nwchem/runner.py#L258-L271) that needs to change for RADICAL? One thing I've done is inherit the harness and replace the individual build_input/execute/parse_output. The...
There's also a slight issue that this repo needs updating for the newly release Psi4 v1.3. That should happen this month, and you may get `FutureWarning`s in the meantime.
The interim solution is to specify the new version of qcfractal in the conda install command. I don't know why the environment solution is favoring the less-encumbered old qcf 0.11,...