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

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

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

#80 - Compilation failed for Julia 1.73 and 1.8 on Apple M1 chip

Issue - State: closed - Opened by jty-computation over 2 years ago - 5 comments

#79 - Precompilation error due to changes in Zygote.jl

Issue - State: closed - Opened by JaydevSR over 2 years ago - 2 comments

#78 - Error in Testing of Molly.jl

Issue - State: closed - Opened by iajzenszmi over 2 years ago - 3 comments

#77 - adding overload so GPU kernels execute without unsupported dynamic function call

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

#76 - Parallel v2: Change parallelization approach (`parallel` to `n_threads`)

Pull Request - State: closed - Opened by JaydevSR over 2 years ago - 15 comments

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

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

#74 - add FENE bond and cosine angle.

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

#73 - FENE bond and Cosine angle potential

Issue - State: closed - Opened by ehsanirani over 2 years ago - 3 comments

#72 - Block averages

Pull Request - State: closed - Opened by noeblassel over 2 years ago

#71 - Minor fixes to docs and style

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 1 comment

#70 - Parallel TimeCorrelationLogger

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 1 comment

#69 - Have loggers in NamedTuples / make most loggers instances of a GeneralObservableLogger

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 1 comment

#68 - Autocorrelation logger

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 1 comment

#67 - Add Langevin simulator for more general splittings

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

#66 - Add custom Boltzmann's constant support

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 1 comment

#65 - Fix failing test by increasing `max_attempts` in `place_atoms`.

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

#64 - Implementation of temperature REMD

Pull Request - State: closed - Opened by JaydevSR over 2 years ago - 28 comments

#63 - Fixed visualization issue with Makie.jl

Pull Request - State: closed - Opened by chemicalfiend over 2 years ago - 5 comments

#62 - Ensure the termination of function `place_atoms`

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

#61 - Doc fixes

Pull Request - State: closed - Opened by leios over 2 years ago - 1 comment

#60 - Differentiable GPU kernels

Issue - State: open - Opened by jgreener64 over 2 years ago - 16 comments

#59 - Update atom i&j partners correctly

Pull Request - State: closed - Opened by Ruibin-Liu over 2 years ago - 1 comment

#58 - Straight angle may produce NaNs in HarmonicAngle

Issue - State: closed - Opened by tverho over 2 years ago - 1 comment

#57 - GPU tests fail on GTX970 and P100

Issue - State: closed - Opened by leios over 2 years ago - 7 comments

#56 - implement remaining AtomsBase API functions

Pull Request - State: closed - Opened by jrdegreeff over 2 years ago - 1 comment

#55 - Inconsistency with AtomsBase interface

Issue - State: closed - Opened by jrdegreeff over 2 years ago - 3 comments

#54 - Implement cubic spline cutoff

Pull Request - State: closed - Opened by noeblassel over 2 years ago - 3 comments

#53 - Fix shifted force cutoff potential calculation

Issue - State: closed - Opened by noeblassel over 2 years ago - 2 comments

#52 - Morse bonded interaction

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

#51 - Bug in KineticEnergyLogger

Issue - State: closed - Opened by jrdegreeff almost 3 years ago - 1 comment

#50 - Most of the examples has bugs with version 0.7.0

Issue - State: closed - Opened by skycolt almost 3 years ago

#49 - CompatHelper: bump compat for NNlib to 0.8, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] almost 3 years ago - 1 comment

#47 - Access coordinates of different time steps and use it for differential learning.

Issue - State: closed - Opened by moradza almost 3 years ago - 4 comments

#46 - docs.md: Simulating gravity; Specify `box_size` in calling `visualize` method

Pull Request - State: closed - Opened by hsugawa8651 almost 3 years ago - 1 comment

#45 - up interface for celllistmap 0.7.0

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

#44 - added velocity autocorrelation

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

#43 - CompatHelper: bump compat for CellListMap to 0.6, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago - 1 comment

#42 - CompatHelper: bump compat for CellListMap to 0.6, (keep existing compat)

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago - 1 comment

#41 - make neighbor list search with CellListMap.jl non-allocating

Pull Request - State: closed - Opened by lmiq about 3 years ago - 9 comments

#40 - Update adjust_bounds by removing iteration

Pull Request - State: closed - Opened by ehgus over 3 years ago - 1 comment

#39 - Request: clarifying units that Molly uses

Issue - State: closed - Opened by ehgus over 3 years ago - 2 comments

#38 - Example protein simulation does not work properly

Issue - State: closed - Opened by axsk over 3 years ago - 2 comments

#37 - CompatHelper: bump compat for "Distributions" to "0.25"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago - 1 comment

#36 - CompatHelper: bump compat for "CUDA" to "3.1"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago - 1 comment

#35 - CompatHelper: bump compat for "CUDA" to "3.0"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago - 1 comment

#34 - Handling invalid numerical parameters

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

#30 - Force calculation suggestion

Issue - State: open - Opened by BradenDKelly almost 4 years ago - 5 comments

#18 - Progress logging suggestions

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

#16 - GPU compatibility

Issue - State: closed - Opened by SebastianM-C over 4 years ago - 5 comments

#13 - Langevin Thermostat

Pull Request - State: closed - Opened by moradza over 4 years ago - 8 comments

#11 - Improving tests

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

#2 - Roadmap and ideas for Molly.jl development

Issue - State: open - Opened by jgreener64 about 6 years ago - 42 comments
Labels: good first issue, discussion