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@pastewka is there are particular reason for always excluding the "id" field from joint trajectories by default,
https://github.com/IMTEK-Simulation/code-snippets/blob/5d8e6a2f2f4e29d43db9d99150…
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I tried the water data in the deepmd-kit' repository example folder, and obtained the frozened model, graph.pb. But when running lammps by "lmp -i in.lammps", the errors occured. The error message was…
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python version:3.8.5
deepmd-kit version :1.x
dpgen version : 0.9.3.dev9+g00432d2
**problem describe:**
when i try running the example in dpgen-master/tests/generator , the error happens like thi…
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Just a simple issue. I am modelling CO2 molecules using data from VASP. CO2 molecules usually have a rest angle of 180 deg. Running the conventional **qff.py** (without non-bonding terms) I get three …
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**Describe the bug**
When I generate the database in a per-atom configuration, the number of time-steps read is a bit smaller.
In this case, I did 20.000 steps, and the database loaded 19.987. I gue…
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The aim of this issue is to track the implementation of the support to run standalone (i.e. non-WASM) MPI applications. Ideally, this would link against `faabric` and `emulator` and will allow for a f…
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**Summary**
I compiled the serial version of stable_29Oct2020 from git using the intel compiler 19.1 and mkl 2020 on RHEL7 and run the unit tests with "ctest".
The AtomStyles test failed. Verbose/d…
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Hi all,
I started to learn how to use Espresso++, especially for AdresS. I am running the `hadress_water` example in a workstation with 8 cores and it doesn't see parallelized, it runs very slow as…
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**Summary**
The lammps python module when compiled without MPI still imports `__version__` from mpi4py, but this leaves mpi4py in a state where you cannot actually start mpi. I haven't yet figured…
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Hi,
I am trying to install QUIP. The first time when I ran the make config and make command, it worked. But, now I am having the following error whenever I am running make command (after executing…