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0.15.1 - 2026.03.17

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@ale94mleon ale94mleon released this 17 Mar 10:16
· 11 commits to main since this release
v0.15.1
f643885

Added

  • CI/CD for PyPI deployment
  • Check for gmx version

Changed

  • Update documentation, tutorials and installation
  • Improve code styling
  • Use always 1 bar instead 1.01325 for membrane simulations during equilibration

Fixed

  • Better logging
  • Move to new setuptools and update versioning
  • Exclude pme flag during equilibration
  • Pass gmx dependencies during solvation

Removed

  • MDP options from bonded and coul windows as there are not being used. Those flags are only relevant when either Lennard-Jones or Coulomb interaction are decoupled. In our case for coul they also irrelevant as the options are applied only if sc-coul = yes, which by default is no. Check the GROMACS docs for more info on these MDP options.
sc-alpha                 = 0.5
sc-power                 = 1
sc-sigma                 = 0.3
  • "MDRestraintsGenerator @ git+https://github.com/ale94mleon/MDRestraintsGenerator.git@dev" dependency from pyproject.toml as it is not accepted by PyPi. This dependency is built during the conda environment step anyway.
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