Changelog#
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 __main__.py` 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