Joshua Soon

Just wondering, does this also correctly propagate the nix store paths for the `cargo.toml` dependencies? I am developing Rust on a similar setup as @otobrglez (RustRover on Mac) but I...

[9_mols.sdf.zip](https://github.com/user-attachments/files/15592736/9_mols.sdf.zip)

Thank you for sharing this and my apologies for the delayed reply, I spent some time looking into this but only revisiting it now.

Regarding the isolated atom densities for generating training data for other QC methods, DFT, MP2, CCSD(T), etc..., is there a standardised way for obtaining those spherical harmonic coefficients too? And...

Ok got it. Could you elaborate a bit more on the rationale behind this part "delete all of the non-S basis functions"? Why is this necessary to get the isolated...

Thank you for the detailed explanation, I'll give it a shot for self learning purposes too. 👍

[LastTest.log](https://github.com/user-attachments/files/17950703/LastTest.log)

``` OpenMM Version: 8.2 Git Revision: f67ae730a13197bda8a75b9a99556f354bff5e1f There are 3 Platforms available: 1 Reference - Successfully computed forces 2 HIP - Successfully computed forces 3 CPU - Successfully computed forces...

[Setonix](https://pawsey.org.au/systems/setonix/) GPU = MI250X OS = CrayOS, which is based on the SUSE Linux Enterprise Server operating system ``` NAME="SLES" VERSION="15-SP5" VERSION_ID="15.5" PRETTY_NAME="SUSE Linux Enterprise Server 15 SP5" ID="sles" ID_LIKE="suse"...

rocm/5.7.3 fails in the same areas and trying to use the `hipcc` and rocm libraries from `conda install -c conda-forge hip-devel hipcc rocm-cmake rocm-device-libs` fails during the `cmake ..` step:...