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Hi Developers,
I am trying to use the OptaDOS for hybrid functional calculation. I come to know CASTEP does not produce the .dome_bin file when running with hybrid functionals.…
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using the wrong configuration file gives an unclear error in pm-airss
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I'm trying to get SchNetPack to learn energies and forces for periodic systems. I've gotten the energy to a "reasonable" error (MAE = 60 meV / atom) but the model always wants to assume that forces ar…
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A number of typos in the README makes it rather hard to read, especially if they present in program names (e.g. LAAMPS should be LAMMPS).
*Possible patch:*
`````patch
diff --git a/README.md b/R…
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By the help of `SpaceGroupIrep`, I try to understand the blog [here](https://blog.sciencenet.cn/blog-1502061-1201748.html), titled "石墨烯Dirac点的群论解释", as shown below:
:
File "/app/nomad/processing/data.py", line 460, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/py…
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The argument in `calculate_qpoint_phonon_modes` for describing the balance between real and reciprocal space sums `eta` has been adopted from the CASTEP implementation, and it is not very descriptive,…
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When performing a clustering of a set of structures generated by pm-muairss, and relaxed with CASTEP, I get the following error message for each of the structures generated:
"WARNING: No .magres f…
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This issue was originally [TRAC 11238](http://trac.mantidproject.org/mantid/ticket/11238)
May be some crossover with http://trac.mantidproject.org/mantid/ticket/11237
This was basically described as…
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Running:
```
conda create -n py37 python=3.7
conda install numpy scipy euphonic
```
Then trying to use the C extension results in:
```
RuntimeError: Could not load zheevd function
Could not fi…