Changelog:
Bugfixes (code)
- Error in calculation of Hartree potential fixed (incorrect synchronization of lower and upper integrals): means fewer grid points required for convergence (#196)
- Error in the matrix solver which makes the initial guess for the eigenvalues fixed (#199)
Bugfixes (other - test suite, CI, etc.)
- Rename tests so that pytest sees all tests (#204)
- Make
mixfracexplicitly re-defined in each test, as this was causing occasional failures (#206) - Update package requirements in docs to make them more up-to-date (#210)
New features and improvements (code)
- Square-root grid implemented: usually requires many fewer points for converged calculations (#179)
- Explicit use of diagonal matrices in numerov solver: yields massive speed-ups and reduced memory requirements (#194)
- Speed-up for Hartree potential calculation (#198)
- Update to a better set of defaults (#201)
- Allow faster convergence after 2 SCF cycles (#205)
- Add method B for virial pressure in kinetic energy calculation (#180)
- Allow suppression of some warnings (#208)
- Update stated temperature range of atoMEC (#209)
New features and improvements (other - test suite, CI, etc.)
- Change installation of libxc: we now install from the official libxc latest stable tarball, which means atoMEC can be run on more Python versions (and we don't rely on an unofficial wheels distribution) (#223)
- Update default Python version to 3.12: it was noticed during benchmarking that atoMEC runs ~20% faster with Python 3.12 compared to Python<=3.11 (#212 - just the final commit)
- Introduce (optional) development tests to benchmark performance (#215)
- Update out-of-date information in the README (#214) and improve it (#188)
- Improve manual running of test suite (i.e. running without
pytest) (#192)
Full Changelog: v1.3.0...v1.4.0