atomec-project/atoMEC

Issues

• Logo does not show up in the PyPI project description or on GithHub docs page

  #116 opened 3 years ago by DanielKotik
  1

• Fix small issues in README

  #228 opened a year ago by timcallow
  0

• Update examples folder

  #227 opened a year ago by timcallow
  0

• Make sqrt grid available for more postprocessing

  #219 opened a year ago by timcallow
  1

• Publish to PyPI broken

  #226 opened a year ago by timcallow
  0

• Make sqrt grid available for more postprocessing

  #220 opened a year ago by timcallow
  0

• Docs need checking

  #185 opened a year ago by timcallow
  0

• Move from `setup.py` to `pyproject.toml`

  #211 opened a year ago by timcallow
  0

• PyPI badge does not update to recent version - automate clearing the cache?

  #167 opened a year ago by DanielKotik
  1

• Update Sphinx

  #133 opened a year ago by DanielKotik
  0

• Boundary conditions at leftmost gridpoint `x0`

  #60 opened a year ago by timcallow
  1

• Add "thomas_fermi" option for unbound electrons

  #57 opened a year ago by timcallow
  1

• Temperature warnings need changing

  #147 opened 2 years ago by timcallow
  1

• Test workflow warnings

  #165 opened a year ago by DanielKotik
  3

• atoMEC not installable for Python > 3.9

  #182 opened a year ago by timcallow
  1

• Defaults need overhaul

  #186 opened a year ago by timcallow
  1

• Codecov showing different coverage than locally

  #183 opened a year ago by timcallow
  0

• Convergence procedure should be simplified

  #202 opened a year ago by timcallow
  0

• New implementation with fp options seems unstable

  #193 opened a year ago by timcallow
  1

• GGA implementation for sqrt grid

  #181 opened a year ago by timcallow
  1

• Mirror to CASUS not working

  #141 opened 2 years ago by timcallow
  1

• Mirror CI obviously broken

  #168 opened 2 years ago by DanielKotik
  1

• Add GGA support via pylibxc

  #58 opened 2 years ago by timcallow
  1

• Make new release 1.1.0

  #110 opened 3 years ago by DanielKotik
  0

• Remove `numpy.matrix` statements

  #136 opened 3 years ago by timcallow
  1

• Add Nathan to `CITATION.cff`

  #117 opened 3 years ago by timcallow
  0

• Find a way to catch TeX rendering issues within docs build step in the CI

  #132 opened 3 years ago by DanielKotik
  1

• GitHub Actions deploy fail

  #101 opened 3 years ago by DanielKotik
  0

• Explore better ways for writing output

  #125 opened 3 years ago by timcallow
  0

• Chemical potential should not stored as a `config` variable

  #124 opened 3 years ago by timcallow
  2

• Syntax error in workflow file `publish-to-pypi.yml`

  #121 opened 3 years ago by DanielKotik
  0

• Publish to PyPI skipped in CI on a new release

  #112 opened 3 years ago by DanielKotik
  1

• Fix ignored `pyproject.toml` in workflow python-style-checks

  #120 opened 3 years ago by DanielKotik
  0

• Document somewhere how to make a new release

  #111 opened 3 years ago by DanielKotik
  0

• `sqlite3.ProgrammingError` sometimes occurs with parallelization

  #108 opened 3 years ago by timcallow
  0

• Sparse eigenvalue solver from `scipy` struggles when many eigenvalues are needed

  #98 opened 3 years ago by timcallow
  0

• Parallelization fails for jobs running simultaneously from same folder

  #97 opened 3 years ago by timcallow
  0

• Structural problems with code

  #96 opened 3 years ago by timcallow
  0

• Change formatting style for printed output

  #94 opened 3 years ago by timcallow
  1

• Add option for "full_quantum" unbound electron treatment

  #59 opened 3 years ago by timcallow
  0

• Laplacian of KS orbitals incorrect at RHS boundary

  #78 opened 3 years ago by timcallow
  0

• Mirror: prevent workflows from beeing tirggered

  #87 opened 3 years ago by DanielKotik
  1

• `EnergyAlt` class misses the potential shift

  #79 opened 3 years ago by timcallow
  0

• Some checks fail regulary due to permission errors

  #70 opened 3 years ago by DanielKotik
  3

• Hartree potential has small error

  #83 opened 3 years ago by timcallow
  0

• Automate publishing to PyPI

  #75 opened 3 years ago by DanielKotik
  0

• Mirror repository to CASUS organisation

  #77 opened 3 years ago by DanielKotik
  1

• Version number in `setup.py` vs `CITATION.cff`

  #66 opened 3 years ago by timcallow
  1

• Clash between `pydocstyle` errors and `property` documentation

  #37 opened 3 years ago by timcallow
  2

• Black: line length formatting fails for docstrings!?

  #29 opened 3 years ago by DanielKotik
  4