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Dear developers, we are considering to use MDAnalysis as a tool to perform analysis on MD trajectories produced mainly with DFT codes (e.g. VASP, abinit), which use periodic boundary conditions. After…
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As an example, I've dug into [ElasticMaker](https://materialsproject.github.io/atomate2/reference/atomate2.aims.flows.elastic.ElasticMaker.html#atomate2.aims.flows.elastic.ElasticMaker) for several da…
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Dear developers, when I tried to run the PPSTM_simple.py to simulate the CP2K calculated outcomes, the error came as below:
```
Reading CP2K MOs from:MOL_AU111-cartesian-mos-1_0.MOLog
Found 5436 MO…
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[from TODO file]
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As I mentioned in my comment to #52, the way the CLI version of our code handles the geometry parameters (`params['gridA'], ... params['gridN']`, `lvec`, `nDim` etc.) could use some cleanup. For start…
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Someting like
```
type 3 C H O
e0 -200 -100 -300 # isolated-atom energies for the above species from your DFT calculations
```
This will be good for data sets generated from ma…
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When trying to visualize the `CuSe FHI-aims GeometryOptimization simulation` sample, NOMAD crashes with a python error:
```
# docker logs -t nomad_oasis_app
...
2024-02-06T17:59:09.434522018Z ERRO…
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Issues include:
- socket calculator
- interpolation for NEB.
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Hi, pyscf developers,
I have some problem when using eom_kccsd_rhf.EOMEESinglet, eom_kccsd_rhf.EOMEA and eom_kccsd_rhf.EOMIP to compute the energy of EE, EA and IP of 2-D MoS2. I use basis "gth-dzv…
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I am new to CP2K and DeepMD. I have been running AIMD simulations using CP2K and subsequently parsing the data with cp2kdata. However, I encountered an issue where only 1 frame is detected in the outp…