simple-dftd3
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dftd3
reimplementation of the DFT-D3 program
According to this paper ( https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00856 ) it seems that it may be reasonable to disable the D3 contributions arising from cations in some cases. This is implemented in CP2K...
This should make it easier to converge the dispersion energy in periodic boundary conditions.
```` Program python3 (cffi) found: YES (/tmp/build-env-g8_6itnh/bin/python) modules: cffi Run-time dependency python found: YES 3.12 Configuring _libdftd3.h with command Configuring _libdftd3.c with command ../dftd3/meson.build:50:19: ERROR: Command `/tmp/build-env-g8_6itnh/bin/python /__w/simple-dftd3/simple-dftd3/dftd3-1.0.0/dftd3/../ffibuilder.py /__w/simple-dftd3/simple-dftd3/dftd3-1.0.0/.mesonpy-j15lfj0y/dftd3/_libdftd3.h _libdftd3`...
Seems like this package is now available with Nix, we should add the possibility to install it to our documentation.
In MRCC, there is another definition of parameters of dRPA75-D3(BJ) and SCS-dRPA75-D3(BJ) dRPA75-D3(BJ): s6 = 0.375_wp (should be 0.3754_wp according to reference) a2 = 4.505_wp (should be 4.5048_wp according to...
In response to the [JOSS review](https://github.com/openjournals/joss-reviews/issues/7169) **Configuration Step** It would be useful to inform the user of how to point to preinstalled versions of external dependencies with cmake/meson, particularly as...
Apple clang as C compiler does not support OpenMP, therefore when building on MacOS with the default C compiler rather than failing the build for not finding OpenMP, the OpenMP...
Having fully functional concrete examples with the relevant input data and build scripts would be a great addition to this project, making it more accessible and user-friendly. It would be...
The Python API main build system in the repository is still setuptools, however for PyPI the sdist is based on meson-python due to its robustness in handling dependencies. We should...