Thank you for the great work on D3 dispersion correction support.
We recently tested SevenNet-omni-matpes_r2scan with dispersion correction using v0.12.1, and encountered a problem.
Expected behavior
Specifying functional_name="r2scan" in SevenNetD3Calculator should work correctly, since pair_d3_for_ase.cu in the source tree does include r2scan at index 54:
|
{"pbeh-3c", 52}, {"wb97m", 53}, {"r2scan", 54} |
Actual behavior
The v0.12.1 wheel (sevenn-0.12.1-py3-none-any.whl) ships a pre-compiled sevenn/pair_d3.so that was built without r2scan support. Since _load() returns this .so immediately without recompiling, every D3 energy evaluation prints Error: Functional name unknown and silently falls back to no dispersion correction.
Workaround
Manually removing pair_d3.so from the installed package forces _load() to recompile from pair_d3_for_ase.cu, after which r2scan works correctly.
rm /path/to/site-packages/sevenn/pair_d3.so
Thank you for the great work on D3 dispersion correction support.
We recently tested SevenNet-omni-matpes_r2scan with dispersion correction using v0.12.1, and encountered a problem.
Expected behavior
Specifying functional_name="r2scan" in SevenNetD3Calculator should work correctly, since pair_d3_for_ase.cu in the source tree does include r2scan at index 54:
SevenNet/sevenn/pair_e3gnn/pair_d3.cu
Line 495 in dd71896
Actual behavior
The v0.12.1 wheel (sevenn-0.12.1-py3-none-any.whl) ships a pre-compiled sevenn/pair_d3.so that was built without r2scan support. Since _load() returns this .so immediately without recompiling, every D3 energy evaluation prints Error: Functional name unknown and silently falls back to no dispersion correction.
Workaround
Manually removing pair_d3.so from the installed package forces _load() to recompile from pair_d3_for_ase.cu, after which r2scan works correctly.