Published November 9, 2023
| Version v1.4.0
Software
Open
atoMEC
Creators
- 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
- 2. Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem
Description
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)
- Update package requirements in docs to make them more up-to-date (#210)
Bugfixes (other - test suite, CI, etc.)
- Rename tests so that pytest sees all tests (#204)
- Make
mixfrac
explicitly re-defined in each test, as this was causing occasional failures (#206) - Change atoMEC logo in README to url for PyPI (#213)
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- Update out-of-date information in the README (#214) and improve it (#188)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: https://github.com/atomec-project/atoMEC/compare/v1.3.0...v1.4.0
Other
If you use this software, please cite it using these metadata.Files
atomec-project/atoMEC-v1.4.0.zip
Files
(249.0 kB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/atomec-project/atoMEC/tree/v1.4.0 (URL)