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**Bug summary**
A force_overlap caused an SVD error; the origin seems to be that one of the ports does not have the compounds representing the port correctly registered, as seen in outputs of `print(…
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I'd like to try enabling macOS support for this package. I am going to try it and will offer a PR if I can make it work. Any advice or guidance you might have would be appreciated!
bdice updated
5 years ago
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hello HBC community,
one of the 'problems' of Homebrew Cask is that it requires constant maintainance to keep working. any Cask with a version number needs to be updated every time a new version of…
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Fresh install of Atomsk (master version) on Mac Sierra 10.12.6
I have tried to follow the grain boundary tutorial, but have been unable to create the boundary. Attached is a screenshot of my termina…
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Hi,
I am training GAP IP for NiAl system and has question about E0 parameter and isolated atoms energy. The dataset that I generated does not have isolated atoms. The E0 parameter showing in xml…
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When simulating either large systems or long time scales, parsing a text file (`xyz.out`) may be very slow. I suggest at least supporting just a binary file that is easily loaded in numpy (Python) or …
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Can we get Boost to be updated to ~~1.69.0~~ 1.70.0, since the package is out there already?
tadeu updated
5 years ago
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## Issue description
The Ovito package `nixpkgs.python37Packages.ovito` is broken. This is likely not meant to be built in the `pythonPackages` portion of `nix` in any case, and I notice it is also n…
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## Environment data
- VS Code version: 1.31.1
- Extension version (available under the Extensions sidebar): 2019.1.0
- OS and version: OSX Sierra 10.12.6
- Python version (& distribution if appl…
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Hi @timfrol,
I hope your vacation went well.
I created this repo in an attempt to calculate the diffusivity constant.
Please check out the LAMMPS scripts.