Leopold Talirz

Allow cloning of repositories at specific commits

4

Some git repositories don't use tags (for example all of heroku's [getting started apps](https://github.com/heroku/?q=getting-started&type=&language=)), i.e. in order to do reproducible clones you would like to be able to point to...

Cloning of tags broken?

2

I just noticed that cloning tags doesn't work for me (weird... I thought I tested it before, perhaps a recent change?): It seems to fail because there is a check...

set default resource limits

3

The [documentation on resource management](http://dokku.viewdocs.io/dokku/advanced-usage/resource-management/) nicely explains how to set the resource limits for individual apps. In a PaaS architecture, however, you will likely want to define default resource limits...

dokku does not respect EXPOSEd port

12

## Description of problem Pushing a [git repository containing a `Dockerfile`](https://github.com/materialscloud-org/tools-seekpath/) that does `EXPOSE 80`. This is recognized by dokku as evidenced by the logs during the push: ``` ----->...

werkzeug request.query_string is of type `str` rather than `bytes`

2

When using the flask `request` object (which comes from the `werkzeug` library), I find that using the `tiangolo/meinheld-gunicorn-flask:python3.8` docker image the `request.query_string` attribute is of type `str`, while the [`werkzeug`...

Example notebook: resource estimate for RPE calculation very slow

2

All calculations in the notebook run relatively quickly, as one would expect for a demo. Except one: The resource estimation for the RPE calculation takes ~3 minutes (running the actual...

cosma conda package on conda-forge?

7

For a related discussion see https://github.com/electronic-structure/SIRIUS/issues/621 Over the past few weeks we've been adding conda packages for spla, spfft and sirius and I'm now in the process of integrating them...

docs: move tl;dr on separation of build & host

2

The TL;DR on how to separate build and host sections was placed at the end of the host sections, somewhat defying its purpose. This commit moves the basic instructions directly...

Add GPU timings to cp2k.org/performance

8

If I understand correctly, all benchmarks listed in https://www.cp2k.org/performance are run without the GPU, and the last reported benchmark is from 2019. Perhaps it would make sense to add new...

Adding Gaussian / Methfessel-Paxton / Marzari-Vanderbilt smearing to the toolbox

1

Particularly in high-throughput studies, where one does not know a priori whether a given structure is metallic or insulating, it can be useful to use diagonalization with smearing as a...