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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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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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**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,
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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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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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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**Disclaimer**: This does not affect the work on the current paper which will be finalized using `aiida-core~=1.6`. This is just an issue to start monitoring the progress towards a v2.0-compatible rel…
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The software description says"the CASTEP run needs to be a DFPT (phonon+efield) task".Does that means I must run "Polarizability,IR and Raman spectra" task? When I used the optput file of the "Phonons…
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Hi!
Would it be possible to include more calculation metadata in the [calculation] block of the .magres files?
i.e. here:
https://github.com/dceresoli/qe-gipaw/blob/100c4c5b9f438fe73324a0c7…