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This is due to an upstream issue with ASE, as noted here: https://gitlab.com/ase/ase/-/issues/1083. A warning has been added to `quacc` until this is resolved.
https://github.com/arosen93/quacc/blob/…
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Is there a possibility to use the methods implemented in Sparrow with an implicit solvation model, either of the generalized Born type (GBSA, ALPB, ...) or the polarizable continuum type (COSMO, CPCM,…
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**Bug discription**
I have did some tansport calculations using setupgeom tool of the older version of DFTB+. But this tool seems to have problem in newer ones as it cant reorder atoms and stops with…
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I have installed all the needed packages and have setup the scrip properly.
My question is on generating the Raman and IR spectrum.
I have setup a set of 2x2x2 supercells using phonopy and have do…
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# Problem
The current C-interface does not provide a method to destroy a ChIMES instance. This inevitable leads to memory holes, if any application wishes to initialize ChIMES calculators multiple …
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It is downloaded by package builders. Lacking version means that when you would update it all packages would become broken because file fingerprint would change.
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**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…
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DFTB+ is stuck in interruptible sleep (S) state. Unlikely to be a bug with the code and more likely a misconfiguration with our workstation, but I don't have the expertise to say for sure, feel free t…
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**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…