semvec/pypi-packages huggingface dataset:
featpro 0.0.2
Extract features from density functional theory (DFT) results for machine learning (ML) applications
Requires Python: >=3.6

# featpro
Extract features from density functional theory (DFT) results for machine learning (ML) applications
## DFT-ML *Feat*ure *Pro*cessor

This python module includes functions that calculate various features, descriptors, and fingerprints from VASP density functional theory (DFT) calculation outputs.
Currently, POSCAR, DOSCAR, and ACF.dat files can be read in and manipulated to produce adjacency matrices, band moments, and Bader charges.

Adjacency matrices and their eigenvalue spectra can be calculated directly from any POSCAR-formatted file.
A bond length cutoff of 2.5 &Aring; is used to assign coordinating and non-coordinating atoms to a given site.
Nearest neighbor lists can also be produced, facilitating the analysis of averaged-coordinating properties.
Currently, this functionality is designed for use with metal oxide systems, where oxygens are binding sites and metals are coordinating contributors.

Total electronic density of states can be read from any DOSCAR file.
Depending on the type of DFT calculation, site-projected and *lm*-decomposed density of states can also be read.
The scripts return results in the form of numpy arrays, and can be visualized using matplotlib, seaborn, etc.
Individual band centers and widths can be computed, within selectable energy ranges.
The energy range can be used to specify unoccupied or occupied bands.
These can be used as measures of site-specific acid-base reactivity.<sup>1</sup>

Bader charges can be read in from ACF.dat files, which are produced from VASP outputs using the Henkelman group's code.<sup>2</sup>
These are metrics of site-specific Lewis acidity and basicity.
W, V, Ti, and Mo metal electron valences are included, but others can be added if needed.
The scripts are structured to apply acid-base characterization to metal oxides, whereby metal atoms act as acidic sites and oxygen atoms act as basic sites.

[1] Miu, EV, Mpourmpakis, G, & McKone, JR. *ACS Applied Materials & Interfaces*, *12*(40), 44658-44670. https://pubs.acs.org/doi/10.1021/acsami.0c11300

[2] http://theory.cm.utexas.edu/henkelman/code/bader/
kanoapi 0.13.0
1.Change Packages name(kanoapi) bilibili:单推manKen,PyPi:DTMKEN

#Welcome to the DTMKEN [PyPI](http://pypi.org) Official 
#<h4>If you want to simple for kanohelp please copy in you command
#<h2>* pip install kanofans 
 
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mattia80511 0.1
A personal utility package.
Requires Python: >=3.6

Copyright (c) 2020 The Python Packaging Authority

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.