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**Avogadro version: (please complete the following information from the About box):**
- Avogadrolibs: 1.99.0
- Qt: 5.15.2
**Desktop version: (please complete the following information):**
- O…
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The CP2K output in the example set states of geometry optimization yields errors and warnings indicating an attempt to extract a non-existing frame. I suspect a bug in the frame counting.
Example s…
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![a1ce52f71b404ec04618bcc02a9202a](https://github.com/user-attachments/assets/9fb6b5f8-c7b9-45cb-b11b-19ece59e1cc7)
![e040837e326d309c8d2ffd6bbe932c9](https://github.com/user-attachments/assets/db3…
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### Bug summary
Hello,
I'm trying to convert the cp2k output file to DeepMD input format, but I keep getting an error even though I have turned on Forces, Print, Trajectories, and so on.
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Hi, I've made a build of the cp2k-container provided by https://github.com/cp2k/cp2k-containers, specifically using master_openmpi_skylake-avx512_psmp.Dockerfile, and it gives the following error rega…
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This patch fixes a bug in the D4 dispersion correction in CP2K Version 2024.3
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this is the link command:
```
mpiifort -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__LIBXSMM -D__LIBINT -D__LIBXC -D__INTEL -D__FFTW3 -D__PLUMED2 -I/apps/gent/RHEL8/zen2-ib/software/imkl/2…
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IN:06280988
CP2K GPU https://www.cp2k.org/gpu
Related: #511 for CPU version.
The cuda variants exist in Spack, we should be able to add a similar install with them switched on. Spack 0.20 kno…
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My proposal is to remove all code related to prediction incl. the Jupyter notebook(s). This and future pre-commits like the Python linter rejects for instance `src/acc/libsmm_acc/noteboo…
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The CP2K geometry optimization trajectories aren't being extracted in the following entry: https://nomad-lab.eu/prod/v1/gui/search/entries/entry/id/l6-B-6K9H9oF9-mol6-jlDQSx1TU