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re the discussion about making more examples/templates for users. This seems like a great idea.
I had a look at the example suggested in the meeting: `/inst/models/passing/exoPredWLS.R`
Added a st…
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would be nice if the error here
```R
mxMatrix(name="tell me", type = "Diag", nrow = 3, ncol = 3, free = T, values = 1:4)
# Error in `diag
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Dear Yang Zhong:
In an attempt to train a HamGNN model for silicon, I came across a training problem. According to the output information, the loss of the training is 0.139 from the start. The …
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Dear Yang Zhong,
I have tried the new database, and it seems that the new dataset can improve the mean absolute error (MAE) more effectively. Therefore, I believe the problem may arise from the dis…
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Looks fairly painless to install Solaris on regular hardware, https://www.oracle.com/technetwork/systems/hands-on-labs/s11-vbox-install-1408628.html
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This new feature requires sys.out to also be read, which provides crucial information about atom-orbital and k-paths of the unfold data. I have finished this part.
In the original code, sec30->Adou…
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I have installed openMX3.9. The next on the list is openMX_postprocess before installing HamGNN. With gcc, openmpi and mkl, the makefile is
`GSL_lib = /cvmfs/soft.computecanada.ca/easybuild/softwar…
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Hi Nick,
I am working with NEB calculations with siesta/flos and siesta/ASE (**https://wiki.fysik.dtu.dk/ase/ase/neb.html**).
As you may know, ASE is a set of python codes that links to different c…
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Hello,
Firstly thanks for the umx package. I am not very proficient in R but needed to easily run ACE models.
However, the _umxReduceACE_ function was not working.
I got it to run successfuly i…
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I've found a few more Fortran packages I will try to add one by one:
* [ ] Fortran processing library: http://www.biosfera.dea.ufv.br/fpl/index.html
* [ ] 2DECOMP & FFT: https://github.com/numeric…