Fabian Zills

ZnJSON: I wrote a similar package before I found out about jsonpickle

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I wanted to write something that achieves the same goals as jsonpickle and came up with the https://github.com/zincware/ZnJSON package. Then recently I discovered jsonpickle on Stackoverflow. I decided for a...

change to root logger affects other projects

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**Describe the bug** Open3D append to the Python root logger which in return yields doubled log messages when setting a logging handler in another project. **To Reproduce** Steps to reproduce...

`dvc repro --dry` does not work with run-cache

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# Bug Report ## Description I was looking for a way to determine if a stage is cached and would just be loaded or will actually be executed. Therefore, I...

`dvc queue start` checkout more files than required

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# Bug Report / Feature Request I have a project with a data directory (150 GB) containing 11 files. I have added the entire directory using `dvc add data`. In...

The [ZnTrack](https://github.com/zincware/ZnTrack) package provides workflow and Experiment management based on [DVC](https://dvc.org/). It can be used to - build graphs from within Python - write packages that can be used as...

| Q | A | ------------- | --- | Is bugfix? | ✔️ | New feature? | ❌ | Is backward-compatible? | ✔️ | Tests pass? | ✔️ | Fixed...

Support ASE Atoms

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It would be helpful for ML Potentials and the ZnDraw visualisation to add support for `ase.Atoms` to espresso. The package https://wiki.fysik.dtu.dk/ase/ase/atoms.html is commonly used among the MLP community. A possible...

I have setup https://pre-commit.ci/ with all of my actively maintained projects. By doing so, I removed all code duplication of linting tools, which previously where present in the `pyproject.toml` (or...

This PR adds paramaters for https://pubs.aip.org/aip/jcp/article/148/6/064104/196461/B97-3c-A-revised-low-cost-variant-of-the-B97-D. Also see CP2K implementation: https://github.com/cp2k/cp2k/blob/7123f6cb9512cd8f56af81252de383ca40d906e7/src/qs_dispersion_pairpot.F#L877-L881

use `get_cell().array`

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To fix the following error > UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before...