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In `gg.py`, after finishing a calculation with "draw DOS and band figures" options highlighted, the Calculation general log is not drawn after matplotlib figures are shown.
`gg.py` is logically ind…
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Should work together with ASE (to be tested more) but enforcing Rattle constraints in ASE-MD is too slow to be useful for fast MM MD or xTB/MM MD. Open_MM MD much faster but would require calling Saf…
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@ladinesa @ndaelman-hu we can start parsing the k points into the `KMesh` method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.
Met…
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Quick question: for atoms with ECP, e.g., Iodine atoms in def2-ECP basis, the electron density distribution is heavily modified by ECP compared to other all-electron basis. The projection to the minim…
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### Description
I see that there are numpy 2.0 compatibility issues tracked under tag [np2-v13](https://github.com/cupy/cupy/labels/np2-v13)
here https://github.com/cupy/cupy/issues/8306#issuecomm…
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Do we at some point want to transition to having the documentation in Sphinx? I think it would be a good idea. It allows the mixing of automatic and hand-written documentation and supports nice math. …
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Add support for interaction with external point charge fields
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### Background
I'm tring to perform STM calculation using [ASE.STM module](https://wiki.fysik.dtu.dk/ase/ase/dft/stm.html). I have done the calculation using GPAW as calculator. When I try to chang…
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@stepan-tsirkin It seems that you are implementing Wannierization, i.e. the wannier90.x part, in the wannierise branch, is it right?
Maybe after that feature is implemented, it would be interesting…