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Your fix seems fine, although I'm not sure if we should simultaneously store $\mathrm{P}(\mathbf{k})$ and $\Delta\mathrm{P}(\mathbf{k})$ at all. At this point they are of course still id…
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This one will be a nuisance; a new travis script will be necessary to build dftb+ from source.
ExpHP updated
5 years ago
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Create separate documentation for users and SDSC HPC and CSSI team members, who will need to use 'shared' Spack instances as part of their testing and validation process before submitting pull request…
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Recently, I have made an interface of HOTBIT parameterization module to DFTBplus.
In order to obtain Rep, a skf file without Rep would be prepared for DFTBplus after Hamilton and overlap calculation…
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- [x] I read [the conda-forge documentation](https://conda-forge.org/docs/user/introduction.html#how-can-i-install-packages-from-conda-forge) and could not find the solution for my problem there.
…
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```
import dftbplus as dftbp
print (dftbp.__version__)
```
returns a no attribute error.
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Are `mpifx` and `scalapackfx` still need? They were initially introduced in https://github.com/Nix-QChem/NixOS-QChem/pull/250 as dependency of `dftbplus`, but got removed from its inputs in a later u…
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@ralf-meyer I tried to add fortran interfaces to your patch. This is something that we provide as of PLUMED 2.8, and that enables type checking of the arguments passed to the `cmd()` functions.
The…
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Hi
I am using the hb2skf.py code to convert the hotbit parameter to the skf file.
Here is the procedure:
1. I went to the example folder AuAu_parametrization
2. I renamed the Au_Au_repulsion.pa…
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Hi, I'm trying to reproduce the graphene example, however, I'm encountering the following error when running graphene-mobility.py
```
python graphene-mobility.py
-- loading reference calculation
…