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This is a bit of a stretch goal at the moment, but long-term we should switch over from using ASE's DFTB+ calculator to the DFTB+ ASE calculator developed by the DFTB+ team [here](https://github.com/d…
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**Describe the bug**
I was able to compile dftb+ with `cmake -DBUILD_SHARED_LIBS=Y -DWITH_API=Y -DWITH_PYTHON=Y ..` as decribed [here](https://dftbplus-recipes.readthedocs.io/en/latest/interfaces/p…
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configure discovers it, but the build later fails:
```
/usr/local/bin/ld: /usr/local/lib/libtblite.so.0.2.0: undefined reference to `__dftd3_ncoord_MOD_add_coordination_number_derivs'
```
All te…
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**Describe the bug**
I have successfully set up and linked the nonmpi but threaded version of DFTB+ to our local PIMD code using the cmake files as interface.
When I try to compile the MPI version I…
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Hi,
I sat through a recorded lecture from Prof. Baron Peters on TPS and aimless shooting. I am excited to see how it works for my systems, but LAMMPS is not going to work for me. Have you thought o…
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**Is your feature request related to a problem? Please describe.**
Not a problem but just wonder since MDI library (https://molssi-mdi.github.io/MDI_Library/html/index.html) said DFTB+ can be used as…
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When calculating the band structure the energy values in the band.out file are given with 3 decimal places, so meV resolution, when using the DFTB+ 22.1 (and older versions) precompiled executables fo…
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Replace unreliable convergence check of `xitorch`.
Individual checks in batched calculation? Culling?
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**Describe the bug**
For some reason, the assignment of `strLine = adjustl(strLine(sepPos+1:))` (composite function call + array select, found twice in `hsdparser.F90`) cuts off `strLine` at incorr…
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See here, for instance: https://arosen93.github.io/quacc/reference/quacc.recipes.dftb.core.html