Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / JuliaMolSim/Molly.jl issues and pull requests

#178 - Particle Mesh Ewald

Pull Request - State: open - Opened by ejmeitz 4 months ago - 1 comment

#177 - Bump julia-actions/cache from 1 to 2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies

#176 - update CellListMap compat entry

Pull Request - State: closed - Opened by lmiq 5 months ago - 2 comments

#175 - Allowing SHAKE/RATTLE constraints on GPU simulation

Pull Request - State: open - Opened by Omar-Elrefaei 5 months ago - 2 comments

#174 - Bump julia-actions/setup-julia from 1 to 2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#173 - Bump actions/cache from 1 to 4

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#172 - Bump actions/checkout from 2 to 4

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#170 - Show logo normally on GH page

Pull Request - State: closed - Opened by Ruibin-Liu 6 months ago - 4 comments

#168 - Fix creation of Molly.System from AtomsBase structures

Pull Request - State: closed - Opened by tjjarvinen 8 months ago - 2 comments

#167 - Boundary Conditions

Issue - State: open - Opened by StanleyN1 8 months ago - 1 comment

#166 - Warn if eltype positions/velocities are not isbits

Pull Request - State: closed - Opened by ejmeitz 8 months ago - 3 comments

#165 - add Molly logo

Pull Request - State: closed - Opened by LegionAtol 8 months ago - 8 comments

#164 - EAM implementation and dimension error

Issue - State: closed - Opened by kangpyo 8 months ago - 5 comments

#163 - MSHAKE Implementation

Pull Request - State: closed - Opened by ejmeitz 8 months ago

#162 - sys.coords does not work as Vector{Vector}

Issue - State: closed - Opened by ejmeitz 9 months ago - 2 comments

#161 - return type for force for pairwise potential in CUDA

Issue - State: closed - Opened by nwalet 10 months ago - 1 comment

#160 - relax enzyme version requirement

Pull Request - State: closed - Opened by axsk 10 months ago - 3 comments

#159 - GPU error with the example

Issue - State: closed - Opened by nwalet 10 months ago - 4 comments

#158 - AtomsCalculators.jl compatibility

Pull Request - State: closed - Opened by jgreener64 10 months ago - 8 comments

#157 - Units in Nose Hoover temperature

Issue - State: closed - Opened by nwalet 11 months ago - 1 comment

#156 - Molly.jl: AD with Enyzme returns 0 gradient

Issue - State: closed - Opened by pushingPulling 11 months ago - 1 comment

#155 - Fix SimpleCrystals Bugs

Pull Request - State: closed - Opened by ejmeitz 11 months ago - 2 comments

#154 - open an sdf file

Issue - State: open - Opened by maartensandbox 11 months ago - 10 comments

#152 - Should we have functions to add and remove atoms to/from a `System`?

Issue - State: open - Opened by jgreener64 almost 1 year ago - 3 comments

#150 - [WIP] OverdampedLangevin simulator and PotentialFunction interaction

Pull Request - State: closed - Opened by axsk about 1 year ago - 3 comments

#149 - CompatHelper: bump compat for CUDA to 5, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 1 year ago - 1 comment

#148 - [feature request] velocity-dependent forces

Issue - State: open - Opened by algorithmx about 1 year ago - 2 comments

#147 - KernelAbstractions support

Pull Request - State: open - Opened by leios about 1 year ago - 11 comments

#146 - How to cite?

Issue - State: closed - Opened by HLinde about 1 year ago - 6 comments

#145 - Fix fieldnames bug in AtomsBase interface

Pull Request - State: closed - Opened by ejmeitz about 1 year ago - 6 comments

#144 - [WIP] Add support for .top force field to MolecularForceField constructor

Pull Request - State: closed - Opened by bondrewd about 1 year ago - 10 comments

#143 - CompatHelper: bump compat for Enzyme to 0.11, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 1 year ago - 1 comment

#142 - fix MC membrane barostat scaling factor adjustment

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

#141 - Example for new MC membrane barostat

Issue - State: open - Opened by bondrewd about 1 year ago - 12 comments

#140 - Add Unit Checks and Restrictions

Pull Request - State: closed - Opened by ejmeitz about 1 year ago - 13 comments

#139 - implement MC membrane barostat

Pull Request - State: closed - Opened by bondrewd about 1 year ago - 5 comments

#138 - fix bug in MC anisotropic barostat

Pull Request - State: closed - Opened by bondrewd about 1 year ago - 2 comments

#137 - apply_coupling! method is not found for custom coupling function

Issue - State: closed - Opened by HLinde over 1 year ago - 2 comments

#136 - Add anisotropic MC barostat

Pull Request - State: closed - Opened by bondrewd over 1 year ago - 6 comments

#135 - Inconsistent Units Crash Simulation

Issue - State: closed - Opened by ejmeitz over 1 year ago - 5 comments

#134 - GPU error with custom pairwise interactions

Issue - State: open - Opened by bondrewd over 1 year ago - 5 comments

#133 - Non-atomic pairwise force summation kernels.

Pull Request - State: closed - Opened by JaydevSR over 1 year ago - 39 comments

#132 - RATTLE Implementation

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 28 comments

#131 - AtomsBase testing

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 4 comments

#130 - Add caveat to NoseHoover docs

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 2 comments

#129 - Add option to disable loggers in all Simulator structs

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 6 comments

#128 - AtomsBase not properly implemented

Issue - State: closed - Opened by mfherbst over 1 year ago - 4 comments

#127 - Boltzmann Constant in LAMMPS 'real' units does not work

Issue - State: closed - Opened by ejmeitz over 1 year ago - 5 comments

#126 - Links in Docs are broken

Issue - State: closed - Opened by ejmeitz over 1 year ago - 2 comments

#125 - Crystals v2

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 11 comments

#124 - key "HB1" not found in forcefield

Issue - State: open - Opened by overshiki over 1 year ago - 1 comment

#123 - Fix GitHub Pages Link

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

#122 - Correct some typos

Pull Request - State: closed - Opened by goggle over 1 year ago - 2 comments

#121 - Unit conversion for general interactions

Issue - State: closed - Opened by swyant over 1 year ago - 5 comments

#120 - Add Side Length checker

Pull Request - State: closed - Opened by exAClior over 1 year ago - 5 comments

#119 - Fix spelling

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

#118 - Hotfix for Julia 1.9

Pull Request - State: closed - Opened by axsk over 1 year ago - 2 comments

#117 - Precompilation error due to zygote.jl

Issue - State: closed - Opened by Geophyte over 1 year ago - 4 comments

#116 - CompatHelper: bump compat for BioStructures to 2, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] over 1 year ago - 1 comment

#114 - Automatic conversion to terminal N-terminal hydrogens

Issue - State: closed - Opened by axsk over 1 year ago - 4 comments

#112 - System constructor cannot be found?

Issue - State: closed - Opened by axsk over 1 year ago - 3 comments

#111 - CompatHelper: bump compat for CUDA to 4, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] over 1 year ago - 1 comment

#110 - Crystal Structure Generation

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 10 comments

#108 - Molly Feature Parity List

Issue - State: closed - Opened by ejmeitz over 1 year ago - 1 comment

#107 - NoseHoover Thermostat

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 32 comments

#106 - Symbol missing error when running documentation code

Issue - State: closed - Opened by ejmeitz over 1 year ago - 1 comment

#105 - Started Muller-Brown potential

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 16 comments

#104 - Monte-Carlo for molecules

Pull Request - State: closed - Opened by JaydevSR almost 2 years ago - 10 comments

#103 - Incompatibility of types -> bug

Issue - State: closed - Opened by Leticia-maria about 2 years ago - 2 comments

#102 - testing failure with CellListMap v0.8.3

Issue - State: closed - Opened by leios about 2 years ago - 4 comments

#101 - Molly needs a logo!

Issue - State: open - Opened by JaydevSR about 2 years ago - 13 comments

#100 - Update docs.md

Pull Request - State: closed - Opened by mi-ayala about 2 years ago - 4 comments

#99 - adding preliminary AMDGPU support

Pull Request - State: open - Opened by leios about 2 years ago - 6 comments

#98 - CompatHelper: bump compat for CellListMap to 0.8, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 2 years ago - 2 comments

#97 - RATTLE constraint for velocities

Pull Request - State: closed - Opened by chemicalfiend about 2 years ago - 4 comments

#96 - doc changes and additions

Pull Request - State: closed - Opened by JaydevSR about 2 years ago - 3 comments

#95 - Speed up for softcore potentials and fixes to Mie

Pull Request - State: closed - Opened by JaydevSR about 2 years ago - 1 comment

#94 - `Mie` interaction gives `InexactError` due to the `convert` in constructor

Issue - State: closed - Opened by JaydevSR about 2 years ago - 1 comment

#93 - CompatHelper: bump compat for Zygote to 0.6, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 2 years ago - 1 comment

#92 - Broken links in docs

Issue - State: closed - Opened by chemicalfiend about 2 years ago - 2 comments

#91 - Fix inline math for docstring

Pull Request - State: closed - Opened by JaydevSR about 2 years ago - 3 comments

#90 - Dead link in force.jl

Issue - State: closed - Opened by jty-computation about 2 years ago - 1 comment

#89 - Add `LennardJonesSoftCore` and `CoulombSoftCore`

Pull Request - State: closed - Opened by JaydevSR about 2 years ago - 3 comments

#87 - correct a typo

Pull Request - State: closed - Opened by ehsanirani about 2 years ago - 1 comment

#86 - REMD generalization and H-REMD

Pull Request - State: closed - Opened by JaydevSR about 2 years ago - 9 comments

#85 - Wrapping the interactions in a structure.

Issue - State: open - Opened by JaydevSR about 2 years ago - 2 comments

#84 - SHAKE constraint implementation for bonds

Pull Request - State: closed - Opened by chemicalfiend about 2 years ago - 11 comments

#83 - CompatHelper: bump compat for UnitfulChainRules to 0.1, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 2 years ago - 1 comment

#82 - SHAKE constraint for bonds

Pull Request - State: closed - Opened by chemicalfiend about 2 years ago - 6 comments