Valerij Talagayev
Valerij Talagayev
Partially Fixes #3937. The issue mentioned the addition of support and testing for `pathlib` objects for `SingleFrameReaderBase`. Currently the `SingleFrameReaderBase` is able to handle both `pathlib` and `str` as input...
Partially Fixes #3811 Partially, since currently i modified the order of `add_auxiliary`, but retained `aux_data` as optional, since some of the pytests, which would have only `aux_spec` would display errors...
Fixes #4670 attempt Changes made in this Pull Request: - added backends and aggregators to `NucPairDist` in `analysis.nucleicacids` - added the `client_NucPairDist` in `conftest.py` - added `client_NucPairDist` in `run()` in...
Fixes #4677 attempt Changes made in this Pull Request: - added backends and aggregators to `DensityAnalysis` in `analysis.density` - added `client_DensityAnalysis` in `conftest.py` - added `client_DensityAnalysis` to the tests in...
Fixes #4679 attempt Changes made in this Pull Request: - added backends and aggregators to `DistanceMatrix` in `analysis.diffusionmap` - added the `client_DistanceMatrix` in `conftest.py` - added `client_DistanceMatrix` in `run()` in...
Fixes #4659 attempt Changes made in this Pull Request: - added `backends` and `aggregators` to `AlignTraj` and `AverageStructure` in `analysis.align`. - added the `client_AlignTraj` and `client_AverageStructure` in `conftest.py` - added...
Waterbridges would be an benefitial interaction addition to `ProLIF` :) From the first glance we could use `class HBAcceptor` as an template for creating the interaction recognition. The idea that...