atoMEC
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atomec-project
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
atoMEC's logo is missing on PyPI's project description. For a working example, see https://pypi.org/project/pandas/. Update 09/11: In an attempt to fix this (#213), the logo is also now not showing...
There are a couple of typos in the README, namely: 1. Date of switch to Python 3.12 (1.4.0) is a month out 2. Citation page numbers for SciPy paper are...
The examples folder should contain a better range of atoMEC's functionality. It is primarily based on an early prototype of the code, in which the defaults were also quite different.
The publish to PyPI workflow is broken. Maybe they made some security changes since the last release, as looks like you need to verify a primary e-mail address @DanielKotik 
With PEP621 it is recommended to use `pyproject.toml` file rather than `setup.py`, so we should make this switch. We may also want to consider moving away from `pipenv` and instead...
A warning is currently issued if the temperature is outside of the range [0.01, 3.5] Hartree. A message is then printed that the "normal temperature range for atoMEC is 0.01...
The current convergence procedure relies on the convergence of the energy, density and potential. This is somewhat overcomplicated. The optimal convergence test is the density, it will be simpler to...
At the moment, if math (TeX) expressions in the docs contain errors that lead to invalid TeX, those errors will become visible only when after the docs are built. It...
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Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.