Holger Kruse
This issue serves as a reminder. Undo #2362 once all bugs are fixed.
This is a short summary on how to get started with PSI4 and Apple Silicon --- Overview: - Python/Package management options: - osx-arm64 conda-forge environment: https://github.com/conda-forge/miniforge (untested, limited packages) -...
As per recent forum post: http://forum.psicode.org/t/diagonal-born-oppenheimer-correction/2107 DBOC has come up occasionally in the forum and in an old post @andysim did show some interest.
Forum feature request: http://forum.psicode.org/t/r2scan-3c-for-biomolecules/2066 paper: https://doi.org/10.1063/5.0040021 Will require: - [ ] new gCP code (see also #1898) - [ ] DFT-D4 (see also #1710) - [ ] new basis set...
_This is a meta-issue and will be updated as needed._ - [ ] open issues: - [ ] #2105 (Molecule reading) - [ ] #1769 (document linear response features) -...
perhaps wise to make a test that loops through all names in dashparam to see if psi4 knows the functional name. Especially the exotic ones that are not regularly used....
## Description Adds the option to solve the potential integrals for point charges interacting with the density and the related Vpcm operator numerically. -> anthracene HF/6-31+G*: factor 3 faster and...
I've been running various DFT calculations with PSI4 inside Intel's VTune and `gg_fast_transpose` popped up a top hotspot As as test I exchanged it to `gg_naive_transpose` and saw a significant...
* Splits conda yaml files into main and cuda installation. * updates yaml files * adds osx option * phenix installation script * updates build scripts and Dockerfile as needed
* integrate build script * double-check environment.yaml file, e.g. that it catches the corrrect torchani version