s-dftd3 version 0.5.0
·
75 commits
to main
since this release
Changes in library
- correctly catch exceptional values in D3 model (c0305b4, fixes dftbplus/dftbplus#871)
- support for pair-resolved dispersion energies (d7a382b)
- update handling of parameter constructors in Python (1961f9e)
- support optimized power damping (bca2de2, see awvwgk#6)
- support parameter data file for loading damping parameters (e151502, see awvwgk#9)
- JSON dump includes damping parameters (5642677)
- allow changing of realspace cutoff in the C and Python API (see awvwgk#10)
SHA256
1447a230d6f89d1959a5c4731284575fa77f4e95640d333c5f0170ea486a286b s-dftd3-0.5.0.tar.xz