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## Expected behavior ##
The coordinate transform of "scaled" LAMMPS trajectory should be imported correctly.
## Actual behavior ##
The MDAnalysis calculated incorrectly coordinates from scale…
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## Expected behavior ##
We are not necessarily doing anything wrong, but just notifying people that we cannot read H5MD files produced by LAMMPS out of the box. LAMMPS does not use the `units` …
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### Bug summary
I am trying to convert a gro file to a lammps data file using the following command:
```
import dpdata
data = dpdata.System("test.gro")
data.to_lammps_lmp("test.data")
print(data.get…
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**Summary**
The full regression test shows errors when running several example input scripts.
**LAMMPS Version and Platform**
LAMMPS build info:
- OS: Linux "CentOS Linux 8" 4.18.0-305.3.1…
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Hi,
I was trying to use pair_allegro to run a simulation on LAMMPS. I have trained a model with 256 water molecules (trained with forces and energy). After I compiled my LAMMPS, I got this error an…
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How can I write the output of a pyiron minimization job to a lammp data file.
I tried the following:
`from ase.io.lammpsdata import write_lammps_data`
`write_lammps_data('datafile.lmp…
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**Summary**
The molecule IDs returned by `fix reaxff/species` are sometimes incorrect.
**LAMMPS Version and Platform**
LAMMPS version: LAMMPS (29 Aug 2024 - Update 1)
Platform: Ubuntu 20.04.…
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I have a data Lammps data file that was created outside of pyiron.
What would be the correct way to:
1. Read the data file
2. Apply boundary conditions
(3. Run a minimization on the struc…
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The conda installation of LAMMPS does not seem have the mpi executable version by default.
Another issue is that conda installation of pyiron did not come with the resources folder. I had to manuall…
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Hello all,
Very happy with the tools - thank you for maintaining them and integrating with LAMMPS. I am running some vacuum simulations and while increasing the number of GPUs (and mpi ranks), I r…
nec4 updated
3 months ago