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atomec-project / atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
https://atomec-project.github.io/atoMEC/
BSD 3-Clause "New" or "Revised" License
17 stars 12 forks source link

Use a better set of defaults #201

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

As raised in #186, the current defaults in atoMEC were those implemented at the very start and are now known to be quite poor. In fact they should be used under almost no circumstances.

The convergence defaults are based on analysis of convergence parameters from >2000 calculations for a range of temperatures and densities.

Strictly, changing the defaults should be part of a new major release. However, since we don't change the API in a fundamental way, these changes will be part of the next minor release.

codecov[bot] commented 1 year ago

Codecov Report

All modified lines are covered by tests :white_check_mark:

Comparison is base (2dc1caa) 91.56% compared to head (dd36ba1) 91.56%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## develop #201 +/- ## ======================================== Coverage 91.56% 91.56% ======================================== Files 14 14 Lines 2394 2394 ======================================== Hits 2192 2192 Misses 202 202 ``` | [Files](https://app.codecov.io/gh/atomec-project/atoMEC/pull/201?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=atomec-project) | Coverage Δ | | |---|---|---| | [atoMEC/config.py](https://app.codecov.io/gh/atomec-project/atoMEC/pull/201?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=atomec-project#diff-YXRvTUVDL2NvbmZpZy5weQ==) | `100.00% <100.00%> (ø)` | |

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