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See pages here
https://github.com/DBJochym/castep-docs/tree/workshop/docs/workshop/optados
- [x] dos and pdos. I think these should be added to the tutorials section under: Bands and Dos. "Plottin…
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Going through the Optados tutorial (https://github.com/castep-docs/castep-docs/pull/121) there were several results that couldn't be replicated - this was all using identical files as provided
DOS …
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there are a lot of tools that parse LaTeX, but unsure of how easy it is to reliably extract logical groupings of TeX.
To narrow the scope of the survey, exclude tools that rely on conversion to so…
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If you specify a gp_coordinate for certain species, explicitly ie. `add_species=F`, and provide no data for it, then the fitting program exits with a segementation fault much later than when the descr…
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Hey all,
I noticed some strange behaviour when using ACE potentials I developed and wondered if this could be a potential bug. In particular, I found that the energy per atom would explode sometime…
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The following is a valid `.castep_bin` file as far as I can tell, and has the required `FORCE_CON` field but euphonic gives the following error when trying to read it:
[cp-out.castep_bin.zip](https…
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Moi,
I have heard that there is an MPI version of gap_fit in development / available in the current branch. I have tried running an MPI version of gap_fit (from a fresh clone using the provided arc…
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Hello,
Thank you for your great work with OpenBabel!
- [x] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 3.1.1
Operating system and version: Win…
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**Describe the expected result**
As far as I understand it the DOS should never be negative but sometimes you can get negative DOS in MDANSE. Also in MDANSE the DOS includes negative frequencies, why…
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Hello
For the purpose of comparison,, I have to train large number of configurations (for example 20000 configurations 40*20000 atomic environments) with GAP and SOAP fingerprint. I get the below err…
bpfrd updated
4 years ago