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Hello,
While we are training the `SCC-DFTB calculator`, we couldn't find any force attributes from the `Dftb` classes that we would like to include in the loss calculation. Could you share more inf…
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I do not know the pair format of lammps-atomistica input file. Could anyone tell me how to set up the in file of lammps with dftb potential?
I have tried hundreds of times of the pair_style and pair…
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Hi,
I want to take some density matrices at varying levels of convergence and pass them into an ML model I have built based on the 3-21G* basis to predict the Hamiltonian. I also want to do the sam…
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Hi,
I was told to open an issue here about it.
When trying to do the dftb+ examples I realized that the input files are a bit outdated. They are still for parser V4 and the new one is V5.
Also yo…
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**Describe the bug**
While trying to apply the MinGW64 toolchain from [MSYS2](https://msys2.org) to a few projects I noticed DFTB+ does not work correctly in the MSYS2 bash shell.
**To Reproduce…
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**Describe the bug**
When executing dftb+ inside a docker container using `docker run` command we are getting `Segmentation fault`
**To Reproduce**
1. Execute the dftb+ in mpirun using docker…
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I'm trying to debug a segfault for a new library in DFTB+ using Intel oneAPI. To get a meaningful traceback I would like to emit line markers with `fypp` but `ifort` likes non of the available options…
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Dear Developers,
My question is:
1. How to use GFN-FF_Ln_An model in xtb-6.7.1?
2. How reliable is the simulation of uranyl ions in aqueous solution using the GFN-FF model in xtb-6.7.1? Can calcul…
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**What is your suggested feature? Please describe.**
The code requires libxc, it thus must call libxc. If it calls libxc for PW91 LDA - it can call it for any other LDA, am I right?
The same goe…
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As described in installation documentation, LAPACK/BLAS is one of the requirements ( https://github.com/dftbplus/dftbplus/blob/main/INSTALL.rst#:~:text=LAPACK/BLAS%20libraries%20(or%20compatible%20equ…