lumol-org/lumol issues and pull requests

#269 - Fails to build from source

Issue - State: open - Opened by vedranmiletic 5 months ago - 5 comments

#268 - Adding path integral Monte Carlo and path integral molecular dynamics

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

#267 - Small updates and cleanups

Pull Request - State: closed - Opened by Luthaf over 3 years ago

#266 - Fix Travis CI on osx

Pull Request - State: closed - Opened by Luthaf over 3 years ago

#265 - Implement CSVR thermostat algorithm

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

#264 - Is Lumol abandoned?

Issue - State: closed - Opened by lachlansneff almost 5 years ago - 6 comments

#263 - Reduce verbosity of the potential input files

Pull Request - State: closed - Opened by Luthaf about 5 years ago

#262 - Small improvements

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

#261 - Update the code to Rust edition 2018

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

#260 - Update dependencies

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

#259 - Various small changes

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

#258 - Build the PDF of the docs

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

#257 - Move benchmarks to criterion

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

#256 - Documentation improvements

Pull Request - State: closed - Opened by Luthaf over 5 years ago - 1 comment

#255 - Use BufWriter instead of raw file in outputs

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#254 - Cleanup various things

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#253 - Use the molecular definition of virial for rigid molecules

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#252 - More uses of the new molecule type

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#251 - Change the cost evaluating functions to operate on rigid molecules

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#250 - Merge real space and molecular correction in Ewald

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#249 - Better molecules type

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#248 - Add an Ouput writting the initial configuration

Issue - State: open - Opened by Luthaf almost 6 years ago
Labels: E-Easy, A-User interface

#247 - Convert try! to ?

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#246 - Various improvements to particles storage

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#245 - Use a proper type instead of i8 for shortest bond path

Pull Request - State: closed - Opened by Luthaf almost 6 years ago - 1 comment

#244 - Update dependencies

Pull Request - State: closed - Opened by Luthaf almost 6 years ago

#243 - Set Ewald parameters from a given precision

Pull Request - State: closed - Opened by Luthaf about 6 years ago

#242 - Use humantime crate in main

Issue - State: open - Opened by Luthaf about 6 years ago
Labels: E-Easy, A-User interface

#241 - Dependencies update

Pull Request - State: closed - Opened by Luthaf about 6 years ago - 1 comment

#240 - Add iteration on Composition, remove System::particle_kinds()

Pull Request - State: closed - Opened by Luthaf about 6 years ago

#239 - Warn on unused keys in the input

Issue - State: open - Opened by Luthaf about 6 years ago
Labels: A-Input

#238 - Better benches

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#237 - Ewald: use all k-vectors in reciprocal space

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 5 comments

#236 - Input cleanup

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 2 comments

#235 - Add mie

Pull Request - State: closed - Opened by g-bauer over 6 years ago - 2 comments

#234 - Add WCA

Pull Request - State: closed - Opened by gjepson over 6 years ago - 6 comments

#233 - Error when using potentials with a too small cutoff

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 2 comments

#232 - Enable potential cutoff radius that is larger than half the cell size in a periodic system

Issue - State: closed - Opened by droundy over 6 years ago - 6 comments

#231 - How to modify Lorentz−Berthelot combining rules

Issue - State: closed - Opened by Fariba-Asadi over 6 years ago - 3 comments

#230 - Ewald: fix and improve parallelization

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 9 comments

#229 - Added WCA

Pull Request - State: closed - Opened by gjepson over 6 years ago - 6 comments

#228 - Update dependencies

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#227 - Make the simulation `step` available in custom output

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#226 - Ensure that we also print error messages with invalid TOML files

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#225 - Get the number of degrees of freedom from the propagator

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 1 comment

#224 - Setup and run rustfmt

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 4 comments

#223 - fixed typo which caused cargo not to run

Pull Request - State: closed - Opened by g-bauer over 6 years ago - 1 comment

#222 - Implement Forces output

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#221 - Create a .nojekyll file at the root of gh-pages

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#220 - Add a Stress output

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 2 comments

#219 - Implement Deref{Mut} for Vector3D and Matrix3D

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#218 - Improve what we print to the logs

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#217 - Move docs to sphinx

Pull Request - State: closed - Opened by g-bauer over 6 years ago - 8 comments

#216 - Use dist:precise on Travis

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 1 comment

#215 - Some refactoring of the MoveCounter struct

Pull Request - State: closed - Opened by g-bauer over 6 years ago

#214 - Fix warning in MC move translate

Pull Request - State: closed - Opened by g-bauer over 6 years ago

#213 - Do not automatically sort atoms when reading the input

Issue - State: closed - Opened by Luthaf over 6 years ago - 1 comment
Labels: A-System

#212 - Free energy differences due to potential scaling

Issue - State: open - Opened by g-bauer over 6 years ago - 6 comments
Labels: A-System

#211 - Convert the user manual and reference to Sphinx

Issue - State: closed - Opened by Luthaf over 6 years ago - 1 comment
Labels: A-Documentation

#210 - Implement Gaussian potential

Pull Request - State: closed - Opened by g-bauer over 6 years ago - 5 comments

#209 - Input reference using sphinx

Pull Request - State: closed - Opened by g-bauer over 6 years ago - 7 comments

#208 - Only deploy docs to gh-pages once

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#207 - Update cleanup for cached tests executables

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#206 - Ewald parallel

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 1 comment

#205 - Cleanup of math heavy code

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#204 - Fix Resize move and add a simple NPT test

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 5 comments

#203 - Possibly bug in `resize` MC move

Issue - State: closed - Opened by g-bauer over 6 years ago - 4 comments
Labels: A-Monte-Carlo, bug

#202 - TOML highlighting is broken in the user manual

Issue - State: closed - Opened by Luthaf over 6 years ago - 8 comments
Labels: A-Documentation

#201 - Add a Rewrap control

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 4 comments

#200 - Developper => Developer

Pull Request - State: closed - Opened by kud1ing over 6 years ago - 1 comment

#199 - Remove global translation and rotation on velocities initialization

Pull Request - State: closed - Opened by Luthaf over 6 years ago - 3 comments

#198 - Do not use an alias lumol-core => lumol

Pull Request - State: closed - Opened by Luthaf over 6 years ago

#197 - Various small fixes

Pull Request - State: closed - Opened by Luthaf almost 7 years ago - 1 comment

#196 - [WIP]Tutorial for pair potential implementation

Pull Request - State: closed - Opened by g-bauer almost 7 years ago - 7 comments

#195 - Switch particle storage to struct of array

Pull Request - State: closed - Opened by Luthaf almost 7 years ago - 9 comments

#194 - Custom outputs

Pull Request - State: closed - Opened by Luthaf almost 7 years ago - 2 comments

#193 - Pin version of mdBook

Issue - State: closed - Opened by azerupi about 7 years ago - 1 comment
Labels: E-Easy, A-Documentation

#183 - Set Ewald alpha and kmax from an user specified precision

Issue - State: closed - Opened by Luthaf about 7 years ago - 1 comment
Labels: A-User interface, A-System

#177 - [WIP] New take on parallelizing Ewald::energy

Pull Request - State: closed - Opened by antoinewdg about 7 years ago - 3 comments

#171 - [WIP] Parallelize Ewald forces

Pull Request - State: closed - Opened by antoinewdg about 7 years ago - 5 comments
Labels: A-Performance

#160 - [WIP] Implement `Rebuild` move using configurational bias.

Pull Request - State: closed - Opened by g-bauer about 7 years ago - 6 comments
Labels: A-Monte-Carlo

#150 - [WIP] Remove unsafe array indexing by default

Pull Request - State: closed - Opened by antoinewdg about 7 years ago - 5 comments

#136 - Mark `types::Array` indexing as unsafe

Issue - State: open - Opened by Luthaf about 7 years ago - 10 comments
Labels: A-Performance, A-System

#128 - [WIP][doc] Tutorial: How to add a MC move

Pull Request - State: closed - Opened by g-bauer over 7 years ago - 6 comments

#120 - Computing pressure for potentials with explicit volume dependence.

Issue - State: closed - Opened by g-bauer over 7 years ago - 4 comments
Labels: A-System

#119 - Improving the choice of parameters for Ewald summation method

Issue - State: closed - Opened by antoinewdg over 7 years ago - 4 comments
Labels: Discussion

#103 - Add NPT Monte-Carlo tests

Issue - State: closed - Opened by Luthaf over 7 years ago - 3 comments
Labels: A-Monte-Carlo, A-Tests

#98 - Canonical sampling through velocity rescaling thermostat

Issue - State: closed - Opened by Luthaf over 7 years ago
Labels: A-Molecular Dynamics

#95 - Make center of mass computation of a molecule more robust?

Issue - State: open - Opened by g-bauer over 7 years ago - 5 comments
Labels: A-System

#86 - Profiling performance

Issue - State: closed - Opened by antoinewdg over 7 years ago - 26 comments
Labels: A-Performance, Discussion

#82 - Use a builder pattern to create MonteCarlo structs

Issue - State: closed - Opened by antoinewdg over 7 years ago - 3 comments
Labels: A-Monte-Carlo, A-User interface

#79 - Clarify how to compute ideal gas contribution to pressure

Issue - State: closed - Opened by g-bauer over 7 years ago - 4 comments
Labels: A-System

#68 - Create a website presenting the project

Issue - State: closed - Opened by Luthaf over 7 years ago - 1 comment
Labels: A-User interface

#43 - Use matrix to store interactions?

Issue - State: closed - Opened by Luthaf over 7 years ago - 2 comments
Labels: A-Performance, A-System

#29 - Add restart files

Issue - State: open - Opened by Luthaf about 8 years ago - 5 comments
Labels: E-hard, A-User interface, A-System

#18 - Where should we put our particles

Issue - State: closed - Opened by Luthaf over 8 years ago - 13 comments
Labels: A-System, Discussion

#17 - Add custom output algorithm

Issue - State: closed - Opened by Luthaf over 8 years ago
Labels: A-System

#6 - Implement classical potentials

Issue - State: open - Opened by Luthaf over 8 years ago - 2 comments
Labels: E-Easy, A-System

#3 - Rewrap molecules

Issue - State: closed - Opened by Luthaf over 8 years ago - 1 comment
Labels: E-Easy, A-System

#2 - Ewald summation for triclinic cells

Issue - State: closed - Opened by Luthaf over 8 years ago - 1 comment
Labels: E-hard, A-Performance

GitHub / lumol-org/lumol issues and pull requests