v0.5.1 (2022/02/21)#

Henrik Jaeger

  • Fix pypi installation (!98)

v0.5 (2022/02/17)#

Philip Loche, Srihas Velpuri, Simon Gravelle

  • Convert Tutorials into notebooks (!93)

  • New docs design (!93)

  • Build gitlab docs only on master branch (!94, #62)

  • Removed oxygen binning from diporder (!85)

  • Improved CI including tests for building and linting

  • Create a consistent value of zmax` in every frame (!79)

  • Corrected README for pypi (!83)

  • Use Results class for attributes and improved docs (!81)

  • Bump minimum Python version to 3.7 (!80)

  • Remove spaghetti code in` and introduce mdacli as cli server library. (!80)

  • Remove SingleGroupAnalysisBase and MultiGroupAnalysisBase` classes in favour of a unified AnalysisBase` class (!80)

  • Change planar_base` decorator to a PlanarBase` class (!80)

  • Rename modules to be consistent with PEP8 (density_planar` -> DensityPlanar`) (!80)

  • Use Numpy’s docstyle for doc formatting (!80)

  • Use Python’s powerful logger library instead of bare print (!80)

  • Use Python 3.6 string formatting (!80)

  • Remove _calculate_results` methods. This method is covered by the _conclude method. (!80)

  • Make results saving a public function (save) (!80)

  • Added docstring Decorator for PlanarDocstring and verbose option (!80)

  • Use MDAnalysis’s’ center_of_mass function for center of mass shifting (!80)

v0.4.1 (2021/12/17)#

Philip Loche

  • Fixed double counting of the box length in diporder (#58, !76)

v0.4 (2021/12/13)#

Philip Loche, Simon Gravelle, Philipp Staerk, Henrik Jaeger, Srihas Velpuri, Maximilian Becker

  • Restructure docs and build docs for develop and release version

  • Include README files into sphinx doc

  • Add tutorial for density_cylinder module

  • Add planar_base decorator unifying the syntax for planar analysis modules as denisty_planar, epsilon_planar and diporder (!48)

  • Corrected time_series module and created a test for it

  • Added support for Python 3.9

  • Created sphinx documentation

  • Raise error if end is to small (#40)

  • Add sorting of atom groups into molecules, enabling import of LAMMPS data

  • Corrected plot format selection in dielectric_spectrum (!66)

  • Fixed box dimension not set properly (!64)

  • Add docs for timeseries modulees (!72)

  • Fixed diporder does not compute the right quantities (#55, !75)

  • Added support of calculating the chemical potentials for multiple atomgroups.

  • Changed the codes behaviour of calculating the chemical potential if atomgroups contain multiple residues.

v0.3 (2020/03/03)#

Philip Loche, Amanuel Wolde-Kidan

  • Fixed errors occurring from changes in MDAnalysis

  • Increased minimal requirements

  • Use new ProgressBar from MDAnalysis

  • Increased total_charge to account for numerical inaccuracy

v0.2 (2020/04/03)#

Philip Loche

  • Added custom module

  • Less noisy DeprecationWarning

  • Fixed wrong center of mass velocity in velocity module

  • Fixed documentation in diporder for P0

  • Fixed debug if error in parsing

  • Added checks for charge neutrality in dielectric analysis

  • Added test files for an air-water trajectory and the diporder module

  • Performance tweaks and tests for sfactor

  • Check for molecular information in modules

v0.1 (2019/10/30)#

Philip Loche

  • first release out of the lab