lumol-org lumol issues - Githubissues

lumol-org / lumol

Universal extensible molecular simulation engine

http://lumol.org/

BSD 3-Clause "New" or "Revised" License

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issues

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Fails to build from source

#269 vedranmiletic opened 5 months ago
5
Adding path integral Monte Carlo and path integral molecular dynamics

#268 amartyabose opened 2 years ago
2
Small updates and cleanups

#267 Luthaf closed 3 years ago
0
Fix Travis CI on osx

#266 Luthaf closed 3 years ago
0
Implement CSVR thermostat algorithm

#265 Luthaf closed 4 years ago
1
Is Lumol abandoned?

#264 lachlansneff closed 4 years ago
6
Reduce verbosity of the potential input files

#263 Luthaf closed 4 years ago
0
Small improvements

#262 Luthaf closed 5 years ago
0
Update the code to Rust edition 2018

#261 Luthaf closed 5 years ago
0
Update dependencies

#260 Luthaf closed 5 years ago
0
Various small changes

#259 Luthaf closed 5 years ago
0
Build the PDF of the docs

#258 Luthaf closed 5 years ago
0
Move benchmarks to criterion

#257 Luthaf closed 5 years ago
0
Documentation improvements

#256 Luthaf closed 5 years ago
1
Use BufWriter instead of raw file in outputs

#255 Luthaf closed 5 years ago
0
Cleanup various things

#254 Luthaf closed 5 years ago
0
Use the molecular definition of virial for rigid molecules

#253 Luthaf closed 5 years ago
0
More uses of the new molecule type

#252 Luthaf closed 5 years ago
0
Change the cost evaluating functions to operate on rigid molecules

#251 Luthaf closed 5 years ago
0
Merge real space and molecular correction in Ewald

#250 Luthaf closed 5 years ago
0
Better molecules type

#249 Luthaf closed 5 years ago
0
Add an Ouput writting the initial configuration

#248 Luthaf opened 5 years ago
0
Convert try! to ?

#247 Luthaf closed 5 years ago
0
Various improvements to particles storage

#246 Luthaf closed 5 years ago
0
Use a proper type instead of i8 for shortest bond path

#245 Luthaf closed 5 years ago
1
Update dependencies

#244 Luthaf closed 5 years ago
0
Set Ewald parameters from a given precision

#243 Luthaf closed 6 years ago
0
Use humantime crate in main

#242 Luthaf opened 6 years ago
0
Dependencies update

#241 Luthaf closed 6 years ago
1
Add iteration on Composition, remove System::particle_kinds()

#240 Luthaf closed 6 years ago
0
Warn on unused keys in the input

#239 Luthaf opened 6 years ago
0
Better benches

#238 Luthaf closed 6 years ago
0
Ewald: use all k-vectors in reciprocal space

#237 Luthaf closed 6 years ago
5
Input cleanup

#236 Luthaf closed 6 years ago
2
Add mie

#235 g-bauer closed 6 years ago
2
Add WCA

#234 gjepson closed 4 years ago
6
Error when using potentials with a too small cutoff

#233 Luthaf closed 6 years ago
2
Enable potential cutoff radius that is larger than half the cell size in a periodic system

#232 droundy closed 4 years ago
6
How to modify Lorentz−Berthelot combining rules

#231 Fariba-Asadi closed 6 years ago
3
Ewald: fix and improve parallelization

#230 Luthaf closed 6 years ago
9
Added WCA

#229 gjepson closed 6 years ago
6
Update dependencies

#228 Luthaf closed 6 years ago
0
Make the simulation `step` available in custom output

#227 Luthaf closed 6 years ago
0
Ensure that we also print error messages with invalid TOML files

#226 Luthaf closed 6 years ago
0
Get the number of degrees of freedom from the propagator

#225 Luthaf closed 5 years ago
1
Setup and run rustfmt

#224 Luthaf closed 6 years ago
4
fixed typo which caused cargo not to run

#223 g-bauer closed 6 years ago
1
Implement Forces output

#222 Luthaf closed 6 years ago
0
Create a .nojekyll file at the root of gh-pages

#221 Luthaf closed 6 years ago
0
Add a Stress output

#220 Luthaf closed 6 years ago
2