rinikerlab/Ensembler issues and pull requests

#68 - Bump tqdm from 4.46.0 to 4.66.3 in /devtools/pip_requirements

Pull Request - State: open - Opened by dependabot[bot] 9 months ago
Labels: dependencies

#67 - Bump scipy from 1.4.1 to 1.10.0 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#66 - Update pip / CLI

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

#65 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] about 2 years ago

#64 - Bump numpy from 1.18.1 to 1.22.0 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#63 - Bump notebook from 6.4.1 to 6.4.12 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#62 - Bump notebook from 6.4.1 to 6.4.10 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#61 - Update Tutorial_Potentials.html

Pull Request - State: closed - Opened by philthiel almost 3 years ago - 1 comment

#60 - addUnits

Pull Request - State: closed - Opened by RiesBen almost 3 years ago - 2 comments

#59 - addChem

Pull Request - State: closed - Opened by RiesBen almost 3 years ago - 2 comments

#58 - Adding pre commit

Pull Request - State: closed - Opened by RiesBen almost 3 years ago
Labels: enhancement

#57 - WIP: Adding units and Chemistry

Pull Request - State: closed - Opened by RiesBen almost 3 years ago - 2 comments
Labels: enhancement, Feature, inProgress

#56 - Adding units and Chemistry

Pull Request - State: closed - Opened by RiesBen almost 3 years ago - 2 comments

#54 - Bump notebook from 6.1.5 to 6.4.1 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies

#53 - Compatibility Issues with LangevinVelocityIntegrator

Issue - State: open - Opened by robinwuff almost 4 years ago - 1 comment

#52 - Units of Measurement and Temperature Issues

Issue - State: open - Opened by robinwuff almost 4 years ago

#51 - Langevin Integrator incompatible with RE-EDS Ensemble

Issue - State: open - Opened by robinwuff almost 4 years ago

#50 - Documentation update

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

#49 - Bump notebook from 6.1.4 to 6.1.5 in /devtools/pip_requirements

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago
Labels: dependencies

#48 - Conveyorbelt

Pull Request - State: closed - Opened by dfhahn about 4 years ago - 1 comment

#47 - Master update

Pull Request - State: closed - Opened by RiesBen about 4 years ago - 5 comments

#46 - Conveyorbelt

Pull Request - State: closed - Opened by dfhahn about 4 years ago - 1 comment

#45 - Bump notebook from 6.0.3 to 6.1.5

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago

#44 - ConveyorBelt: lambda of perturbed system get values assigned larger than 1.

Issue - State: closed - Opened by dfhahn over 4 years ago - 1 comment
Labels: bug, Fixed

#43 - Jupytern nb finalize round2

Pull Request - State: closed - Opened by linkerst over 4 years ago - 1 comment

#42 - Fixed metadynamics and notebooks

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

#41 - 2D - Wavepotentials don't set radians/degree decision in constructor!

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: bug

#40 - Update githubAct

Pull Request - State: closed - Opened by RiesBen over 4 years ago - 2 comments

#39 - Fixing the tests

Pull Request - State: closed - Opened by RiesBen over 4 years ago - 2 comments

#38 - Update .codecov.yml.

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

#37 - fix lgtm

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

#36 - init GithubPages

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

#35 - Build release 1

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

#34 - Merge pull request #33 from rinikerlab/build_release_1

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

#33 - Build release 1 - Another LGTM Check

Pull Request - State: closed - Opened by RiesBen over 4 years ago - 1 comment

#32 - CI integration

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Code Structure

#31 - test Pull request

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

#30 - Refactoring: Again LGTM score check

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

#29 - Build release 1

Pull Request - State: closed - Opened by RiesBen over 4 years ago - 1 comment

#28 - Updated Enhanced sampling Tutorial

Pull Request - State: closed - Opened by linkerst over 4 years ago
Labels: documentation

#27 - Build Release V.1.0 & Citeable

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Code Structure

#26 - Fix axis label of static_sim_plots

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

#25 - Cookiecutter addition

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

#24 - Metadynamic simulation does not start with MonteCarlo integrator

Issue - State: closed - Opened by linkerst over 4 years ago - 1 comment
Labels: bug, Fixed

#23 - Verlocity Verlet does not work for 2D potential

Issue - State: closed - Opened by linkerst over 4 years ago - 1 comment
Labels: bug

#22 - Enhanced sampling

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

#21 - Conclusion

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: Wrting

#20 - Implementation

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Wrting

#19 - Update ReadMe file

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: documentation

#18 - Introduction

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: Wrting

#17 - Enhanced sampling

Pull Request - State: closed - Opened by linkerst over 4 years ago
Labels: Feature

#16 - Enhanced sampling

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

#15 - Merge Build release 1 and enhanced_sampling

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

#14 - cookie Cutter Repo

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: Code Structure

#13 - Langevin

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

#12 - Beautify JNBs with Markdown text

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: documentation

#11 - LongTerm Refactoring

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Code Structure

#10 - Additional Features

Issue - State: open - Opened by RiesBen over 4 years ago - 1 comment
Labels: enhancement, Code Structure

#9 - Problem with nDim with 2D potentials

Issue - State: closed - Opened by linkerst over 4 years ago - 2 comments
Labels: bug, Fixed

#8 - Refactoring

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Code Structure

#7 - Reweighting

Issue - State: open - Opened by linkerst over 4 years ago
Labels: enhancement, Feature

#6 - Enhanced sampling

Issue - State: closed - Opened by linkerst over 4 years ago - 2 comments
Labels: Feature

#5 - Bring RE to Ensembler

Issue - State: closed - Opened by RiesBen over 4 years ago
Labels: Fixed, Feature

#4 - DocStrings:

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: documentation

#3 - Thermostats

Issue - State: open - Opened by RiesBen over 4 years ago
Labels: enhancement, Feature

#2 - Build release 1

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

#1 - Integrators

Issue - State: closed - Opened by RiesBen over 4 years ago - 1 comment
Labels: Feature

GitHub / rinikerlab/Ensembler issues and pull requests