simple-dftd3
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dftd3
reimplementation of the DFT-D3 program
Python 3.12 is now the default on Ubuntu 24.04, so this adds a binary distribution for python 3.12 to the CI.
Recently we found `pytorch` pollutes `openmp` symbols. DFTD3 returns wrong results after the pollution. While some packages are not affected. I guess that is because the current pypi version (v1.0.0)...
See also: https://gitlab.kitware.com/cmake/cmake/-/issues/25426
Hi! Is there a way (maybe by setting an environment variable) to parallelise the evaluation of the dispersion when using the python-API (via the ASE calculator) ?
Currently Python wheels are only built for Linux using mesonpep517, since the conda-forge distribution already covers MacOS and Windows this seems like only minor issue. However, if there is sufficient...
This DFT-D3 reimplementation has become somewhat stable now. Going forward I'm looking for contributors and maintainers to ensure the project remains healthy and available for the computational chemistry community. **Current...
Add support for the CSO damping scheme proposed in https://pubs.acs.org/doi/10.1021/acs.jctc.5b00400. Four parameter form $$E_\text{disp} = - \sum_\text{AB}\left(s_6 + \frac{a_1}{1+\exp[R_\text{AB} - a_2 R_0^\text{AB}]}\right)\times \frac{C_6}{R^6_\text{AB} + (a_3 R_0^\text{AB} + a_4)^6}$$ One parameter...
Uses raw strings to supress the `SyntaxWarning` thrown by python3.12.
