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
#181 - CompatHelper: bump compat for AtomsCalculators to 0.2, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 3 months ago
#180 - CompatHelper: bump compat for BioStructures to 4, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 3 months ago
#179 - CompatHelper: bump compat for GLMakie in [weakdeps] to 0.10, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 4 months ago
#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
#171 - CompatHelper: bump compat for Enzyme to 0.12, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 6 months ago
#170 - Show logo normally on GH page
Pull Request -
State: closed - Opened by Ruibin-Liu 6 months ago
- 4 comments
#169 - UndefVarError: `σ6` not defined ERROR when simulating the NPT ensemble
Issue -
State: closed - Opened by GDufenshuoo 7 months ago
- 1 comment
#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
#153 - CompatHelper: bump compat for SimpleCrystals to 0.1, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 12 months ago
- 1 comment
#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
#151 - Should we pass more properties (e.g. velocities, step number) to `force`/`potential_energy`?
Issue -
State: open - Opened by jgreener64 almost 1 year ago
- 4 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
#115 - CompatHelper: bump compat for CellListMap to 0.8, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] over 1 year ago
#114 - Automatic conversion to terminal N-terminal hydrogens
Issue -
State: closed - Opened by axsk over 1 year ago
- 4 comments
#113 - CompatHelper: bump compat for StaticArrays to 1, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] over 1 year ago
#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
#109 - CompatHelper: bump compat for AtomsBase to 0.3, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] over 1 year ago
#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
#88 - CompatHelper: bump compat for Zygote to 0.6, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] about 2 years ago
#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