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**Submitting author:** @pastewka (Lars Pastewka)
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** @diehlpk
…
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As running the example of lammps from https://github.com/mir-group/FLARE-Tutorials.git, The step inforation is printed repeatly in .
And OMP_NUM_THREADS is set 1. Part of the myotf_thermo.txt as b…
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Dear developers,
I wonder how to run `polyply` in a Jupyter cell?
Something like
```
! polyply -list-lib
```
Or can you allow a python interface (API) that we can access `polyply` functions …
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### What happened?
I work on an operator that creates an Indexed Job alongside a headless service to give the indexed job pods a shared network. We used to have a design where we would create a one…
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Hiya! I'm wondering if you know of any workflow examples that use Maestro and Flux? And ideally has a bit of complexity beyond "hello world!" I am testing Maestro with the Flux Operator, and just had …
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## Expected behavior ##
Expected Behavior: I want to write a test LAMMPS output file, but the writer generates a typeError: iteration over a 0-d array
``
## Actual behavior ##
/code/python/test_…
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**Submitting author:** @rohskopf (Andrew Rohskopf)
**Repository:** https://github.com/FitSNAP/FitSNAP
**Branch with paper.md** (empty if default branch):
**Version:** 3.0.1
**Editor:** @jmschrei
**Re…
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there are some important tings which need to be fixed in the docs:
1. For some reason the text I the one-liner hasn't updated on the website. It still says `JulIP` rather than `JuLIP` even though I…
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Dear Sirs,
I originally installed QUIP/GAP capability with LAMMPS.
I later installed TurboGAP but mistakenly not connected to them.
Is there a way "to provide QUIP with the TurboGAP root directory…
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After running csg-tutorials/spce/ibi_lammps/run.sh votca scripts are generating arguments which are passed to csg_resample.
On computers with an English locale the "step" argument is 0.1 (period):
…