BSC-CNS-EAPM/AdaptivePELE issues and pull requests

#42 - Atom names containing ' cannot be used

Issue - State: open - Opened by PabloNA97 3 months ago

#41 - Fix compatibility with newer Cython

Pull Request - State: closed - Opened by chdominguez about 1 year ago

#40 - Nx compatibility

Pull Request - State: closed - Opened by martimunicoy over 1 year ago

#39 - Multiple control files

Pull Request - State: closed - Opened by AlbertCS almost 2 years ago

#38 - Devel 1.7.2 to master

Pull Request - State: closed - Opened by AlbertCS almost 2 years ago

#37 - Wrong box center in equilibration

Issue - State: closed - Opened by martimunicoy over 3 years ago - 3 comments

#36 - Variable box radius for equilibration

Issue - State: closed - Opened by martimunicoy over 3 years ago - 3 comments

#35 - Add support for cofactors

Pull Request - State: closed - Opened by AlexisMolinaMR about 4 years ago

#34 - Add cython to host conda

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#33 - Equilibration error due to None in similarity column

Issue - State: closed - Opened by danielSoler93 over 4 years ago - 1 comment

#32 - Clustering is done with spawning:independent and breaks if binding energy is not calculated

Issue - State: closed - Opened by danielSoler93 over 4 years ago - 4 comments

#31 - Include moviemaking with middle button and clustering with right button

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#30 - Add option to redirect msm output and to only calculate the msm of th…

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#29 - Include seed on MSM cluster for reproducibility

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#28 - Documentation on values and clustering condition difficult to understand

Issue - State: closed - Opened by danielSoler93 almost 5 years ago - 1 comment

#27 - Update condo deployment

Pull Request - State: closed - Opened by danielSoler93 almost 5 years ago

#26 - When the residue name is incorrectly specified the exception catch is no clear

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment

#25 - Future module missing when pip install with python2.7

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment

#24 - Conda install

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#23 - Restart MD from checkpoints does not take into account modified constraints

Issue - State: closed - Opened by cescgina over 5 years ago - 1 comment
Labels: bug

#22 - Add unbinding analysis by combining bestStructs with backtrap

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#21 - Fix bug in backtrap, and add hdbscan clusterization + unbinding analysis

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#20 - Analysis update

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#19 - selectOnPlot.py: colorbar added and output folder autorenamed if exist.

Pull Request - State: closed - Opened by carlesperez94 over 5 years ago

#18 - selectOnPlot.py added to analysis package

Pull Request - State: closed - Opened by carlesperez94 over 5 years ago