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This version includes a new algorithm for generating the starting poses of glowworms when restraints are provided. It fixes some orientation degenerated cases (36f7417).
A bug when there is the string
swarm_ in the path has been fixed for
Many new tests have been included to increase coverage (work in progress).
This release prepares the machinery for distributing LightDock using
pip for the first time. Major changes include:
- Code has been migrated to Python >3.5 series. This repository will container only Python3 source code. For older versions of the code (Python 2.7) repository is https://github.com/brianjimenez/lightdock.
setup.pycompatible, including tests (still with nose, but planning to update in the future). For testing run
python3 setup.py test.
- Travis CI has been integrated.
- All scripts have been reorganized to the
lightdock_setuphave been renamed to
lightdock3_setup.pyrespectively to avoid problems with older versions of the software.
- Refactoring to Python3 was not able to keep the same initial coordinates during
lightdock3_setup.pydue to a seed not being set for the random number generator in the old 2.7 implementation.
initfolders are still compatible, however, new setups will generate different initial coordinates for the glowworms in the system.
- Membrane protocol and the use of MPI are still experimental. If you plan to make use of them, please contact us before to avoid problems.
- License has changed to GPLv3.