Anubhav Jain
Anubhav Jain
Currently, the CrystalNN site fingerprint gives values that are essentially "volume invariant" (some of the chemical bonding cutoffs can change this, but the base algorithm behaves like this) It would...
The features chosen for the "pymatgen" preset are somewhat random (I chose them on a whim, based on no data, while coding in a rush) Someone can try to do...
See: ``` TODO: Differentiate between different atom types (maybe as another class) ``` matminer/featurizers/site.py:66
You might consider providing an option for using random.sample() to choose candidates for tournament selection. In my experience it's much faster, plus it won't pick duplicate candidates. The code would...
The elitism implementation seems a little strange to me. It looks like it's comparing the best in the current generation with the _best_ in the previous generation, the 2nd best...
See: https://groups.google.com/forum/#!searchin/fireworkflows/webgui$20windows%7Csort:date/fireworkflows/XA9GH8HJakY/oO-89dzXAgAJ for a workaround solution (or ask Donny)
Some of the feedback I get on the FWS docs indicates that newbies think FireWorks is mainly intended to work with the YAML specification. Preferring to work in Python, they...
A full description of this issue is here: https://groups.google.com/forum/#!topic/fireworkflows/oimFmE5tZ4E
FWSerializable was written before there was a robust serialization package in monty. Now that the latter contains an officially supported serialization package, consider switching FWSerializable to monty serialization. Or at...
It seems some people are just bunching tens of thousands of FWS into a single workflow for no reason (there are no dependencies in the FWs) The code should detect...