Evan Walter Clark Spotte-Smith, PhD
Evan Walter Clark Spotte-Smith, PhD
## Summary This PR adds to the Q-Chem IO module in pymatgen, allowing for the following types of calculations: - Calculations where the input is not well defined by a...
The (relatively) new Materials Project molecules database ([here](https://next-gen.materialsproject.org/molecules)) uses Weisfeiler-Lehman graph hashes, primarily as an aspect of molecule IDs. Currently, to add tasks to our build pipeline, I have a...
Meant to do this piecemeal, but there kept being things that I wanted/needed. Also, the main point was to make changes/fixes to the API, and that's actually one of the...
This PR creates a RESTer for the MPcules summary endpoint. This should be the minimum required to create the upcoming Molecules Explorer Web app. Known issues: - For reasons unknown,...
In io_calc.py, there's the code: ``` # Difference of more than 1. Still perform a ff_preoptimization if requested. if (np.abs(self.mol.xtb_charge - self.mol.charge) > 1): if ((not self.override_oxo_opt) or (self.assembly)) and...
## Summary Pretty small addition, but a necessary one for an upcoming effort to incorporate QTAIM electronic structure information into the MPcules collection on MP (with @santi921). * Adds a...
The main point of this PR was to add support for directed hypergraphs to SimpleHypergraphs.jl, directly addressing #45. To do this, I ended up making some abstract types, including AbstractHypergraph,...