fevangelista
fevangelista
Use polymorphism to encode different combinations of theories. ``` // 1. SharedActiveSpaceSolver solver = build_active_space_solver(options.get_str("CAS_TYPE")); solver->compute_energy(); auto references = solver->build_reference({0,1}); code to average reference1 and reference2 // 2. For all...
- [ ] Add code to generate option documentation for all modules. All data is already in ForteOptions objects, it just needs to be printed out in a formatted way....
With the repository change all issues got lost. Please repost old issue (if still relevant) and feature requests.
Create a conda-forge package for wicked.
## Description A brief description of the goals accomplished by this PR ## User Notes - [ ] Features added - [ ] Changes to compilation (if any) ## Checklist...
These two changes can speed up the execution of Wick&D significantly. Here are timings for the tests: ``` C++17 single thread: 127 s (default) C++17 async: 35 s C++20 single...
## Description This is a big maintenance PR that moves Forte towards a more modular design. The initial goal was to simplify the interface to run GAS computations but that...
Consider switching from pybind11 to nanobind (see https://nanobind.readthedocs.io/en/latest/index.html). Some **advantages**: - C++/Python support for `ndarray` both on CPU and GPU.
This pull request includes several significant changes to the `wicked` project, focusing on migrating from `pybind11` to `nanobind`, updating the build system, and modifying the installation instructions. The most important...
## Description A brief description of the goals accomplished by this PR ## User Notes - [ ] Features added - [ ] Changes to compilation (if any) ## Checklist...