-
**Describe the bug**
A clear and concise description of what the bug is.
I am trying to compute thermochemical properties using the thermo submodule; however, the program is not able to read the `…
-
Hello,
I did the installation of skprogs to generate the parameter files. The installation was successful but when I'm calling `skgen -h` I got the below-given error:
(skprogs) ram123@LAPTOP-TH1ME…
-
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…
-
**Describe the bug**
I have now tried installing DFTB+ from the current developement version and a number of different compiler, lapack libraries, machines, and DFTB+ complation flags.
So far I have…
-
Is this a missing entity? Shouldn't this (the 2nd word) be prefixed with `CMAKE`?
https://github.com/dftbplus/dftbplus/blob/2ba88f54ea464cc55e122c05883041998e83dcd5/sys/generic.cmake#L31
-
**Describe the bug**
When compiling in debug mode an additional evaluation of the dipole moment is done based on the potential rather than on the charges:
https://github.com/dftbplus/dftbplus/bl…
-
**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…
-
**Describe the bug**
3OB parameterization gives 6000 Hartree discontinuity for P-Cl distance at 2.04 A.
I'm not sure if this is a bug for a feature, I'm guessing an artifact of the repulsive p…
-
**Describe the bug**
```
7/274 Test #7: dftb+_extpot/CH4_scc_net ..................***Failed 0.65 sec
extpot/CH4_scc_net: TODO.
==========================================================…
-
**Describe the bug**
numpy (version 1.23) breaks ASE + DFTB+ compatibility
**To Reproduce**
```bash
conda create -n test -c conda-forge python=3.8 mamba
conda activate test
conda install -c co…