skprogs
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dftbplus
Basic programs for generating Slater-Koster files for the DFTB-method
This allows the usage of element names matching the pattern `[a-z][a-z0-9_]` (ignoring case). This also would ensure, that each element name is a valid XML tag name (although not necessary...
In case of ZORA relativistics, the calculated and printed total energy is wrong. Does not affect SK-file generation though.
**Describe the bug** The cmake install copies over the binary components, then takes a very long time to eventually complete, but without copying the Python components into the install. **To...
Some integrator settings are hard-coded right now (sktools), including: - number of radial/angular integration points - maximum angular momentum of Gaunt coefficients - ...
**What is your suggested feature? Please describe.** To achieve at least thread parallelization of sktwocnt, two problems should be addressed: 1. [anglib](https://github.com/dftbplus/skprogs/blob/main/common/lib/anglib.F90) is not thread-safe and its module structure is...
Straight forward (non-distributed) and optional MPI parallelization of the `sktwocnt` binary, employing the following strategy: - fixed maximum distance (static tabulation) Creates a single batch of dimer distances that are...