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I have installed aiida-core in a python venv and it is working fine.
However, when i try to install "aiida-quantumespresso" plugin using:
> pip install aiida-quantumespresso
into the aiida ven…
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@yanxon
Before we do the FF training, I think it will be useful to add a zbl
https://lammps.sandia.gov/doc/pair_zbl.html
or LJ
https://lammps.sandia.gov/doc/pair_gromacs.html
Without this t…
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I am testing sphinx notebook (the notebook available in pyiron_atomistic repo) on one of pyiron docker images. The job.run() fails with the following error:
```
-------------------------------------…
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**Summary**
When running a Lammps simulation with an hybrid pair_style and a read_data put after the pair_style line, Lammps crashes with the error:
`fmt::format_error: string pointer is null`
…
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Hi Shern,
Thanks for your reply. So now I open a new issue for my compiling problems.
I am building this code on a cluster based on the **linux system**, and I use the latest Lammps version (**…
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I tried `pip install DEERPREdict` on my Mac terminal and the install failed.
I have the Apple M1 chip and I'm on OS Monterey 12.0.1.
I believe it's failing because the install seems to be for an o…
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When using the RuNNer code for the validation tests, LAMMPS crashes with the following message:
```
2021-03-08 10:06:22,758 - pyiron_log - WARNING - Job aborted
2021-03-08 10:06:22,762 - pyiron_l…
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@yanxon
I just created another example for [binary system](https://github.com/qzhu2017/PyXtal_FF/tree/master/examples/SiO2-LAMMPS)
It closely followed what we did for Si. However, the `validate.p…
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This prototype is mostly a repackaging of others' work in a few different places (thanks @dgasmith and several in https://github.com/samuelcolvin/pydantic/issues/380. It serves as one way that array-l…
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Hi,
I've tried to run the LAMMPS input script using the given structure data file but the model isn't reaching its breaking point as indicated by the graph shown in Figure 2.
Is it possible tha…