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**Summary**
The functionality of @liamhuber workflow class in pyiron_contrib could be a good starting point for interesting extensions and merging pyiron_base and ironflow.
@liamhuber, I had on…
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I've noticed that both lammps and vasp jobs are no longer compressed after they finished. I don't know why, though.
pmrv updated
2 months ago
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### Bug summary
After the fix of the issue #1567 (https://github.com/deepmodeling/deepmd-kit/issues/1567), kspace style 'pppm/dplr' can be recognized now. As shown in the log file of lammps "Loading …
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Here's an initial proposal on how we can organize this repository.
- We'll have one directory for each format or, when appropriate, each set of related formats that all come from the same program.
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### Bug summary
when I use the lammp module of deepmd-kit to do NVT simulation, It always report the out-of-memory bug. The strcuture and input setting files was produced by dpgen during the step3(ma…
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### Bug summary
Lammps stops when turning on the `fix deposit` command together with DP-Pot
### DeePMD-kit Version
2.2.7
### TensorFlow Version
2.9
### How did you download the software?
Built …
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Amber has quite a lot of different kinds of ion parameters in `dat/leap/parm/frcmod.ions*`. There are sets for each water model, which can be either the Li/Merz "lm" or Joung/Cheatham "jc" sets, and …
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Reviewer 2 Comment 6.1:
> 6.1 It seems to this referee that Figure 9 is illustrating the divergence of the pressure determination in the zero density limit when the molecule has internal degrees of f…
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Sketch from yesterday's pyiron meeting.
Two main ideas:
- Make `job.input` and `job.output` universal
- Create an extra step between job and HDF to make it job -> (serialised) data -> HDF, to mak…
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### Summary
Thanks for the report by @brucefan1983. `cvatom` in `pair deepmd` may have a wrong sign.
https://github.com/deepmodeling/deepmd-kit/blob/c9b46e443688b1d6e722cb9a8b27b5d03c319f44/source…