Comments (1)
Related Issues (20)
- Core dump with omp reduction (GCC 11.2) HOT 1
- Building with cmake with no internet connection HOT 4
- Dispersion energy not the same between s-dftd3 binary and dftd3.interface API HOT 3
- Build Python wheels for MacOS / Windows? HOT 2
- Looking for (co-)maintainers
- Parameters for B97-3c HOT 2
- Error due to location of _libdftd3.cpython-xxx.so HOT 3
- default for s9 in dftd3 HOT 2
- sdist workflow is broken HOT 2
- Release version 1.0.0
- pairwise analysis inconsistent in d3 forks HOT 3
- installation by pip is broken HOT 4
- PySCF: Register dispersion energy in mf.scf_summary["dispersion"]
- Include damping parameters for DM21 models HOT 1
- Provide flexible PySCF wrapper to set custom damping parameters
- Reliability of combining simple DFT-D3 and VASP with ASE interface? HOT 2
- What is the relationship of this project and https://github.com/awvwgk/simple-dftd3 HOT 2
- Build with CMake + GCC + MKL fails without enabling C language
- release serial pypi version? HOT 2
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from simple-dftd3.