jamesavery
commented
10 months ago - Compile and tests on a range of representative platforms (CPU: g++, clang, icpp, GPU: nvcc and dpc++. Possibly also OpenSYCL).
- Gather overview of current functionality and structure sensibly. Identify core functionality to be accessible through 3+4 (experimental functionality we can keep through C++ user programs for now).
- Design new program interface (Fortran input lists were already outdated 10 years ago). Possibly Python+pybind-based setups.
- Design GUI (will expand possible user base dramatically).
- Implement GUI for core functionality.
- Write up documentation about current functionality (will serve as basis for paper to publish together with release of new version).
- Build unit tests for continuous integration.
- ???
- Profit.
All the newer developments of the Fullerene program has been unavailable to others for a long time (last publically usable version is many years old now). People still regularly ask Peter how to get it running on their own systems - before everyone loses interest, we want to make a new public release.
In this github issue, we'll try to collect the tasks that need to be done in order to get the development version of Fullerene into a stable version that can be used by researchers (both the ~400 research groups that have already used it to be able to use it again, and new users).