Walser52

Update pytorch_feedforward_neuralnetwork.md

4

Activation saturates at 0 or 1 with **gradients $\approx$ 0** should be: Activation saturates at -1 or 1 with **gradients $\approx$ 0**

[FR] More flexible table of contents in tufte_html_book

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I'm using `tufte_html_book`. I would like a feature in which the table of contents be either collapsible or in a navigation bar at the top ([like here](https://bookdown.org/yihui/bookdown-demo3/2-intro.html)). Currently the situation...

Adding QE support to doped.

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The following pull request adds support for Quantum Espresso to doped. For the most part the main code remains unchanged. However the code for QE can now act as a...

Enhancement: Quantum Espresso Extension

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I think I have a working framework for QE, at least in so far as point defects are concerned. And can go ahead make a fork and pull. But the...

Error in parsing espresso files (read_espresso_structure)

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I'm using quantum espresso with shakenbreak and there are one or two issues. 1. The default espresso file that `shakenbreak` creates is an espresso `relax` calculation. HOWEVER, the `read_espresso_structure` method...