SMACT
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WMD-group
Python package to aid materials design and informatics
The code coverage for SMACT can be reviewed here: https://app.codecov.io/gh/WMD-group/SMACT/tree/master/smact I would like to bring particular attention to the following modules: | module | coverage (%) | | --- |...
When I used Oxidation_state_probability_finder(), I found that there was no oxidation state of nitrogen atoms. In addition, can the stoichiometric ratio be fixed for charge neutrality screening？We look forward to...
The way that ionic and Shannon radii of Species are handled is confusing. There are several related problems: **problem 1:** Species currently have: - Shannon radii, which depend on the...
Do we feel that there'd be any benefit to making our SMACT examples available to run in a browser using binder (https://mybinder.org) and/or colab (https://colab.research.google.com)? The main inspiration for this...
When we apply the charge neutrality check function of smact to the compositions of the materials project database, we find that up to 25% samples does not have charge neutrality...
I'm curious if you have any thoughts about gradient information for the chemical filters implemented with SMACT. Thinking of the chemical filters as constraints, I'm curious if these constraints are...
Wondering if I should be able to use this out-of-the-box for superconducting materials or if I should downselect the filters (e.g. only using charge neutrality). @cseeg
I was thinking about how one might implement a multivalent charge balancing scheme and wondered whether there was any work in SMACT on adding this and what state that effort...
# Overhauling the documentation ## Description N/A Closes #67 Closes #297 ## Type of change Please delete options that are not relevant. - [x] New feature (non-breaking change which adds...
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.4.12 to 2024.8.9. Release notes Sourced from pymatgen's releases. v2024.8.9 Revert bad split of sets.py, which broke downstream code. 🎉 New Features Add multiwfn QTAIM parsing capabilities...
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